1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C99H112BrF6N9O9 — CID 161242731

IUPAC1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(-c3ccccc3)cn2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Br)cn2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCC(c3ccccc3)CN2)c1
InChIInChI=1S/C35H43F2N3O3.C35H37F2N3O3.C29H32BrF2N3O3/c2*1-4-13-40(14-5-2)35(43)28-16-23(3)15-27(20-28)34(42)39-32(19-24-17-29(36)21-30(37)18-24)33(41)31-12-11-26(22-38-31)25-9-7-6-8-10-25;1-4-8-35(9-5-2)29(38)21-11-18(3)10-20(15-21)28(37)34-26(14-19-12-23(31)16-24(32)13-19)27(36)25-7-6-22(30)17-33-25/h6-10,15-18,20-21,26,31-33,38,41H,4-5,11-14,19,22H2,1-3H3,(H,39,42);6-12,15-18,20-22,32-33,41H,4-5,13-14,19H2,1-3H3,(H,39,42);6-7,10-13,15-17,26-27,36H,4-5,8-9,14H2,1-3H3,(H,34,37)/t26?,31?,32-,33+;32-,33?;26-,27?/m000/s1
InChIKeyVAFOWNANWQIPPE-OFMGWILBSA-N
MW1765.93 g/mol
LogP18.21
Rot. Bonds35

About 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 161242731) has the molecular formula C99H112BrF6N9O9 and a molecular weight of 1765.93 g/mol. Its IUPAC name is 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID161242731
Molecular FormulaC99H112BrF6N9O9
Molecular Weight1765.93 g/mol
Exact Mass1763.77
IUPAC Name1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(-c3ccccc3)cn2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Br)cn2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCC(c3ccccc3)CN2)c1
InChIInChI=1S/C35H43F2N3O3.C35H37F2N3O3.C29H32BrF2N3O3/c2*1-4-13-40(14-5-2)35(43)28-16-23(3)15-27(20-28)34(42)39-32(19-24-17-29(36)21-30(37)18-24)33(41)31-12-11-26(22-38-31)25-9-7-6-8-10-25;1-4-8-35(9-5-2)29(38)21-11-18(3)10-20(15-21)28(37)34-26(14-19-12-23(31)16-24(32)13-19)27(36)25-7-6-22(30)17-33-25/h6-10,15-18,20-21,26,31-33,38,41H,4-5,11-14,19,22H2,1-3H3,(H,39,42);6-12,15-18,20-22,32-33,41H,4-5,13-14,19H2,1-3H3,(H,39,42);6-7,10-13,15-17,26-27,36H,4-5,8-9,14H2,1-3H3,(H,34,37)/t26?,31?,32-,33+;32-,33?;26-,27?/m000/s1
InChIKeyVAFOWNANWQIPPE-OFMGWILBSA-N
XLogP18.21
TPSA246.73 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001765.93
LogP ≤ 518.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167917
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-(2-phenylethyl)-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167936
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-methyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167950
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59167975
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168016
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168029
1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168042
1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71173908
1-N-[1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 72236302
N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]-3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 88989764
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90125639
N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide
CID 134475072

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 161242731) is 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(-c3ccccc3)cn2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)c2ccc(Br)cn2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCC(c3ccccc3)CN2)c1.
What is the InChIKey of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VAFOWNANWQIPPE-OFMGWILBSA-N. The full InChI is InChI=1S/C35H43F2N3O3.C35H37F2N3O3.C29H32BrF2N3O3/c2*1-4-13-40(14-5-2)35(43)28-16-23(3)15-27(20-28)34(42)39-32(19-24-17-29(36)21-30(37)18-24)33(41)31-12-11-26(22-38-31)25-9-7-6-8-10-25;1-4-8-35(9-5-2)29(38)21-11-18(3)10-20(15-21)28(37)34-26(14-19-12-23(31)16-24(32)13-19)27(36)25-7-6-22(30)17-33-25/h6-10,15-18,20-21,26,31-33,38,41H,4-5,11-14,19,22H2,1-3H3,(H,39,42);6-12,15-18,20-22,32-33,41H,4-5,13-14,19H2,1-3H3,(H,39,42);6-7,10-13,15-17,26-27,36H,4-5,8-9,14H2,1-3H3,(H,34,37)/t26?,31?,32-,33+;32-,33?;26-,27?/m000/s1.
What are the key properties of 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 1765.93 g/mol, XLogP of 18.21, 35 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-(5-bromo-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenylpiperidin-2-yl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(5-phenyl-2-pyridinyl)propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 161242731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).