1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C43H42F2N8O4 — CID 139529793

IUPAC1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(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(16-29(19-46)37(35)57-41)21-52-13-10-28(11-14-52)42(54)55)31-7-5-9-33(25(31)2)48-39-36-34(49-40(51-39)38(44)45)18-27(20-47-36)22-53-15-12-43(3,56)23-53/h4-9,16-18,20,28,38,56H,10-15,21-23H2,1-3H3,(H,54,55)(H,48,49,51)/t43-/m0/s1
InChIKeyHDKXKNNLHFFDGW-QLKFWGTOSA-N
MW772.86 g/mol
LogP7.92
Rot. Bonds10

About 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139529793) 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-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID139529793
Molecular FormulaC43H42F2N8O4
Molecular Weight772.86 g/mol
Exact Mass772.33
IUPAC Name1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(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(16-29(19-46)37(35)57-41)21-52-13-10-28(11-14-52)42(54)55)31-7-5-9-33(25(31)2)48-39-36-34(49-40(51-39)38(44)45)18-27(20-47-36)22-53-15-12-43(3,56)23-53/h4-9,16-18,20,28,38,56H,10-15,21-23H2,1-3H3,(H,54,55)(H,48,49,51)/t43-/m0/s1
InChIKeyHDKXKNNLHFFDGW-QLKFWGTOSA-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-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139529793) is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is HDKXKNNLHFFDGW-QLKFWGTOSA-N. The full InChI is InChI=1S/C43H42F2N8O4/c1-24-30(6-4-8-32(24)41-50-35-17-26(16-29(19-46)37(35)57-41)21-52-13-10-28(11-14-52)42(54)55)31-7-5-9-33(25(31)2)48-39-36-34(49-40(51-39)38(44)45)18-27(20-47-36)22-53-15-12-43(3,56)23-53/h4-9,16-18,20,28,38,56H,10-15,21-23H2,1-3H3,(H,54,55)(H,48,49,51)/t43-/m0/s1.
What are the key properties of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-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-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139529793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).