1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid

C43H42F2N8O4 — CID 139529748

IUPAC1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H42F2N8O4/c1-24-30(6-4-8-32(24)41-50-35-17-26(16-28(19-46)37(35)57-41)21-52-14-11-43(3,12-15-52)42(55)56)31-7-5-9-33(25(31)2)48-39-36-34(49-40(51-39)38(44)45)18-27(20-47-36)22-53-13-10-29(54)23-53/h4-9,16-18,20,29,38,54H,10-15,21-23H2,1-3H3,(H,55,56)(H,48,49,51)/t29-/m1/s1
InChIKeyFMVZPQSIRWVHLC-GDLZYMKVSA-N
MW772.86 g/mol
LogP7.92
Rot. Bonds10

About 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 139529748) has the molecular formula C43H42F2N8O4 and a molecular weight of 772.86 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID139529748
Molecular FormulaC43H42F2N8O4
Molecular Weight772.86 g/mol
Exact Mass772.33
IUPAC Name1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H42F2N8O4/c1-24-30(6-4-8-32(24)41-50-35-17-26(16-28(19-46)37(35)57-41)21-52-14-11-43(3,12-15-52)42(55)56)31-7-5-9-33(25(31)2)48-39-36-34(49-40(51-39)38(44)45)18-27(20-47-36)22-53-13-10-29(54)23-53/h4-9,16-18,20,29,38,54H,10-15,21-23H2,1-3H3,(H,55,56)(H,48,49,51)/t29-/m1/s1
InChIKeyFMVZPQSIRWVHLC-GDLZYMKVSA-N
XLogP7.92
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

CID 135146787
CID 135146787
CID 135147995
CID 135147995
CID 135148050
CID 135148050
CID 135148306
CID 135148306
CID 135183289
CID 135183289
CID 135147898
CID 135147898
CID 135147970
CID 135147970
CID 135148317
CID 135148317
CID 139529741
CID 139529741
CID 139529749
CID 139529749
CID 139529750
CID 139529750
CID 139529764
CID 139529764

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid (CID 139529748) is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)(C(=O)O)CC4)cc(C#N)c3o2)c1C.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is FMVZPQSIRWVHLC-GDLZYMKVSA-N. The full InChI is InChI=1S/C43H42F2N8O4/c1-24-30(6-4-8-32(24)41-50-35-17-26(16-28(19-46)37(35)57-41)21-52-14-11-43(3,12-15-52)42(55)56)31-7-5-9-33(25(31)2)48-39-36-34(49-40(51-39)38(44)45)18-27(20-47-36)22-53-13-10-29(54)23-53/h4-9,16-18,20,29,38,54H,10-15,21-23H2,1-3H3,(H,55,56)(H,48,49,51)/t29-/m1/s1.
What are the key properties of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid?
1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 772.86 g/mol, XLogP of 7.92, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 139529748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).