2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate

C52H57F3N12O6 — CID 160718520

IUPAC2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1
InChIInChI=1S/C23H25FN8O2.C15H17FN2O2.C14H15FN2O2/c1-13(2)31-9-8-19(28-31)16-11-17(18(24)10-14(16)3)23(34)26-21-7-5-6-20(25-21)22-27-29-30-32(22)15(4)12-33;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3/h5-11,13,15,33H,12H2,1-4H3,(H,25,26,34);5-9H,1-4H3;4-8H,1-3H3,(H,18,19)/t15-;;/m1../s1
InChIKeyRSUDJNBEUGHWJW-QCUBGVIVSA-N
MW1003.10 g/mol
LogP10.07
Rot. Bonds13

About 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate

2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate (PubChem CID 160718520) has the molecular formula C52H57F3N12O6 and a molecular weight of 1003.10 g/mol. Its IUPAC name is 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate.

Molecular Properties

Compound Name2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate
PubChem CID160718520
Molecular FormulaC52H57F3N12O6
Molecular Weight1003.10 g/mol
Exact Mass1002.45
IUPAC Name2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1
InChIInChI=1S/C23H25FN8O2.C15H17FN2O2.C14H15FN2O2/c1-13(2)31-9-8-19(28-31)16-11-17(18(24)10-14(16)3)23(34)26-21-7-5-6-20(25-21)22-27-29-30-32(22)15(4)12-33;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3/h5-11,13,15,33H,12H2,1-4H3,(H,25,26,34);5-9H,1-4H3;4-8H,1-3H3,(H,18,19)/t15-;;/m1../s1
InChIKeyRSUDJNBEUGHWJW-QCUBGVIVSA-N
XLogP10.07
TPSA222.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.10
LogP ≤ 510.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

US11008304, Example 60
CID 148405953
2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 118393489
N-[8-[1-[[4-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-1-methylpyrazol-5-yl]methyl]pyrrolidin-3-yl]-6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 132077911
(1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1R,2S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 157695834
2-phenylimidazo[1,2-a]pyridin-3-amine;N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide;3-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoic acid
CID 159543318
3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride
CID 160756217
2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410738
2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411580
3-(2-Amino-4-pyridinyl)-4-[[3-(1,1-difluoroethyl)phenyl]methyl]benzoic acid;3-(2-amino-4-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]benzoic acid;1-[3-(2-amino-4-pyridinyl)-4-[[3-(1,1-difluoroethyl)phenyl]methyl]phenyl]-3-methylbutan-1-one;1-[3-(2-amino-4-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]phenyl]-3-methylbutan-1-one;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoic acid;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylimidazol-4-yl)benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[3-(1,1-difluoroethyl)phenyl]methyl]benzoate;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]benzoate;methyl 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]benzoate;methyl 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylimidazol-4-yl)benzoate
CID 167606000
[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate
CID 171514889
2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515131
2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515750

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
The IUPAC name of 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate (CID 160718520) is 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate.
What is the SMILES notation for 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
The canonical SMILES for 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate is COC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1.
What is the InChIKey of 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
The InChIKey is RSUDJNBEUGHWJW-QCUBGVIVSA-N. The full InChI is InChI=1S/C23H25FN8O2.C15H17FN2O2.C14H15FN2O2/c1-13(2)31-9-8-19(28-31)16-11-17(18(24)10-14(16)3)23(34)26-21-7-5-6-20(25-21)22-27-29-30-32(22)15(4)12-33;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3/h5-11,13,15,33H,12H2,1-4H3,(H,25,26,34);5-9H,1-4H3;4-8H,1-3H3,(H,18,19)/t15-;;/m1../s1.
What are the key properties of 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate has a molecular weight of 1003.10 g/mol, XLogP of 10.07, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate is sourced from PubChem (CID 160718520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).