4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C85H91B3Cl2F11N9O13 — CID 158428871

IUPAC4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCB(O)C1=CCN(C(=O)C(Cl)(Cl)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.Cc1cc(NC(=O)c2c(C)c(C(C)(O)C(=O)NC(C)(C)C)c(C)n2C)ccc1F.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N[C@H]3CCOB3O)c2)ccc1F
InChIInChI=1S/C22H21BCl2F2N2O3.C22H23BF4N2O3.C22H30FN3O3.C19H17BF4N2O4/c1-13-11-16(4-6-18(13)26)28-20(30)14-3-5-19(27)17(12-14)22(24,25)21(31)29-9-7-15(8-10-29)23(2)32;1-13-11-16(4-6-18(13)24)28-20(30)14-3-5-19(25)17(12-14)22(26,27)21(31)29-9-7-15(8-10-29)23(2)32;1-12-11-15(9-10-16(12)23)24-19(27)18-13(2)17(14(3)26(18)8)22(7,29)20(28)25-21(4,5)6;1-10-8-12(3-5-14(10)21)25-17(27)11-2-4-15(22)13(9-11)19(23,24)18(28)26-16-6-7-30-20(16)29/h3-7,11-12,32H,8-10H2,1-2H3,(H,28,30);3-6,11-12,15,32H,7-10H2,1-2H3,(H,28,30);9-11,29H,1-8H3,(H,24,27)(H,25,28);2-5,8-9,16,29H,6-7H2,1H3,(H,25,27)(H,26,28)/t;;;16-/m...0/s1
InChIKeyHBKDHEYLEUADNK-ZXYLILBYSA-N
MW1759.03 g/mol
LogP14.70
Rot. Bonds19

About 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 158428871) has the molecular formula C85H91B3Cl2F11N9O13 and a molecular weight of 1759.03 g/mol. Its IUPAC name is 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID158428871
Molecular FormulaC85H91B3Cl2F11N9O13
Molecular Weight1759.03 g/mol
Exact Mass1757.62
IUPAC Name4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCB(O)C1=CCN(C(=O)C(Cl)(Cl)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.Cc1cc(NC(=O)c2c(C)c(C(C)(O)C(=O)NC(C)(C)C)c(C)n2C)ccc1F.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N[C@H]3CCOB3O)c2)ccc1F
InChIInChI=1S/C22H21BCl2F2N2O3.C22H23BF4N2O3.C22H30FN3O3.C19H17BF4N2O4/c1-13-11-16(4-6-18(13)26)28-20(30)14-3-5-19(27)17(12-14)22(24,25)21(31)29-9-7-15(8-10-29)23(2)32;1-13-11-16(4-6-18(13)24)28-20(30)14-3-5-19(25)17(12-14)22(26,27)21(31)29-9-7-15(8-10-29)23(2)32;1-12-11-15(9-10-16(12)23)24-19(27)18-13(2)17(14(3)26(18)8)22(7,29)20(28)25-21(4,5)6;1-10-8-12(3-5-14(10)21)25-17(27)11-2-4-15(22)13(9-11)19(23,24)18(28)26-16-6-7-30-20(16)29/h3-7,11-12,32H,8-10H2,1-2H3,(H,28,30);3-6,11-12,15,32H,7-10H2,1-2H3,(H,28,30);9-11,29H,1-8H3,(H,24,27)(H,25,28);2-5,8-9,16,29H,6-7H2,1H3,(H,25,27)(H,26,28)/t;;;16-/m...0/s1
InChIKeyHBKDHEYLEUADNK-ZXYLILBYSA-N
XLogP14.70
TPSA310.30 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.03
LogP ≤ 514.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide
CID 163531875
4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid
CID 163994428

Frequently Asked Questions

What is the IUPAC name of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 158428871) is 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is CB(O)C1=CCN(C(=O)C(Cl)(Cl)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2F)CC1.Cc1cc(NC(=O)c2c(C)c(C(C)(O)C(=O)NC(C)(C)C)c(C)n2C)ccc1F.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N[C@H]3CCOB3O)c2)ccc1F.
What is the InChIKey of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is HBKDHEYLEUADNK-ZXYLILBYSA-N. The full InChI is InChI=1S/C22H21BCl2F2N2O3.C22H23BF4N2O3.C22H30FN3O3.C19H17BF4N2O4/c1-13-11-16(4-6-18(13)26)28-20(30)14-3-5-19(27)17(12-14)22(24,25)21(31)29-9-7-15(8-10-29)23(2)32;1-13-11-16(4-6-18(13)24)28-20(30)14-3-5-19(25)17(12-14)22(26,27)21(31)29-9-7-15(8-10-29)23(2)32;1-12-11-15(9-10-16(12)23)24-19(27)18-13(2)17(14(3)26(18)8)22(7,29)20(28)25-21(4,5)6;1-10-8-12(3-5-14(10)21)25-17(27)11-2-4-15(22)13(9-11)19(23,24)18(28)26-16-6-7-30-20(16)29/h3-7,11-12,32H,8-10H2,1-2H3,(H,28,30);3-6,11-12,15,32H,7-10H2,1-2H3,(H,28,30);9-11,29H,1-8H3,(H,24,27)(H,25,28);2-5,8-9,16,29H,6-7H2,1H3,(H,25,27)(H,26,28)/t;;;16-/m...0/s1.
What are the key properties of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 1759.03 g/mol, XLogP of 14.70, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-dichloro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;3-[1,1-difluoro-2-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 158428871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).