(3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C40H39F2N7O4 — CID 135148317

IUPAC(3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2nc3c(n2C)CCN(C2CC(F)(F)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H39F2N7O4/c1-22-28(6-4-8-30(22)38-46-32-15-24(14-26(18-43)35(32)53-38)19-48-12-10-25(20-48)39(51)52)29-7-5-9-31(23(29)2)45-37(50)36-44-33-21-49(13-11-34(33)47(36)3)27-16-40(41,42)17-27/h4-9,14-15,25,27H,10-13,16-17,19-21H2,1-3H3,(H,45,50)(H,51,52)/t25-/m0/s1
InChIKeySFJVFVYDVSWXBY-VWLOTQADSA-N
MW719.79 g/mol
LogP6.70
Rot. Bonds8

About (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135148317) has the molecular formula C40H39F2N7O4 and a molecular weight of 719.79 g/mol. Its IUPAC name is (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135148317
Molecular FormulaC40H39F2N7O4
Molecular Weight719.79 g/mol
Exact Mass719.30
IUPAC Name(3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)c2nc3c(n2C)CCN(C2CC(F)(F)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H39F2N7O4/c1-22-28(6-4-8-30(22)38-46-32-15-24(14-26(18-43)35(32)53-38)19-48-12-10-25(20-48)39(51)52)29-7-5-9-31(23(29)2)45-37(50)36-44-33-21-49(13-11-34(33)47(36)3)27-16-40(41,42)17-27/h4-9,14-15,25,27H,10-13,16-17,19-21H2,1-3H3,(H,45,50)(H,51,52)/t25-/m0/s1
InChIKeySFJVFVYDVSWXBY-VWLOTQADSA-N
XLogP6.70
TPSA140.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.79
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135148317) is (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(C2CC(F)(F)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SFJVFVYDVSWXBY-VWLOTQADSA-N. The full InChI is InChI=1S/C40H39F2N7O4/c1-22-28(6-4-8-30(22)38-46-32-15-24(14-26(18-43)35(32)53-38)19-48-12-10-25(20-48)39(51)52)29-7-5-9-31(23(29)2)45-37(50)36-44-33-21-49(13-11-34(33)47(36)3)27-16-40(41,42)17-27/h4-9,14-15,25,27H,10-13,16-17,19-21H2,1-3H3,(H,45,50)(H,51,52)/t25-/m0/s1.
What are the key properties of (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 719.79 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-cyano-2-[3-[3-[[5-(3,3-difluorocyclobutyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135148317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).