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

C42H39F3N8O4 — CID 139529826

IUPAC1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H39F3N8O4/c1-23-30(5-3-7-32(23)39-49-35-16-25(15-28(18-46)37(35)57-39)20-52-12-9-27(10-13-52)40(55)56)31-6-4-8-33(24(31)2)48-38-36-34(50-41(51-38)42(43,44)45)17-26(19-47-36)21-53-14-11-29(54)22-53/h3-8,15-17,19,27,29,54H,9-14,20-22H2,1-2H3,(H,55,56)(H,48,50,51)/t29-/m1/s1
InChIKeyBOPQFSYHHMTBMG-GDLZYMKVSA-N
MW776.82 g/mol
LogP7.61
Rot. Bonds9

About 1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139529826) has the molecular formula C42H39F3N8O4 and a molecular weight of 776.82 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID139529826
Molecular FormulaC42H39F3N8O4
Molecular Weight776.82 g/mol
Exact Mass776.30
IUPAC Name1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H39F3N8O4/c1-23-30(5-3-7-32(23)39-49-35-16-25(15-28(18-46)37(35)57-39)20-52-12-9-27(10-13-52)40(55)56)31-6-4-8-33(24(31)2)48-38-36-34(50-41(51-38)42(43,44)45)17-26(19-47-36)21-53-14-11-29(54)22-53/h3-8,15-17,19,27,29,54H,9-14,20-22H2,1-2H3,(H,55,56)(H,48,50,51)/t29-/m1/s1
InChIKeyBOPQFSYHHMTBMG-GDLZYMKVSA-N
XLogP7.61
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139529826) is 1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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)F)nc3cc(CN4CC[C@@H](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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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 BOPQFSYHHMTBMG-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H39F3N8O4/c1-23-30(5-3-7-32(23)39-49-35-16-25(15-28(18-46)37(35)57-39)20-52-12-9-27(10-13-52)40(55)56)31-6-4-8-33(24(31)2)48-38-36-34(50-41(51-38)42(43,44)45)17-26(19-47-36)21-53-14-11-29(54)22-53/h3-8,15-17,19,27,29,54H,9-14,20-22H2,1-2H3,(H,55,56)(H,48,50,51)/t29-/m1/s1.
What are the key properties of 1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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 776.82 g/mol, XLogP of 7.61, 9 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-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-(trifluoromethyl)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 139529826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).