(3R)-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]-3-methylpyrrolidine-3-carboxylic acid

C42H40F2N8O4 — CID 139529795

IUPAC(3R)-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]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H40F2N8O4/c1-23-29(6-4-8-31(23)40-49-34-15-25(14-27(17-45)36(34)56-40)19-52-13-11-42(3,22-52)41(54)55)30-7-5-9-32(24(30)2)47-38-35-33(48-39(50-38)37(43)44)16-26(18-46-35)20-51-12-10-28(53)21-51/h4-9,14-16,18,28,37,53H,10-13,19-22H2,1-3H3,(H,54,55)(H,47,48,50)/t28-,42-/m1/s1
InChIKeyAEOCEZNNXNJSQE-VOLSFDEHSA-N
MW758.83 g/mol
LogP7.53
Rot. Bonds10

About (3R)-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]-3-methylpyrrolidine-3-carboxylic acid

(3R)-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]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 139529795) has the molecular formula C42H40F2N8O4 and a molecular weight of 758.83 g/mol. Its IUPAC name is (3R)-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]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-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]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID139529795
Molecular FormulaC42H40F2N8O4
Molecular Weight758.83 g/mol
Exact Mass758.31
IUPAC Name(3R)-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]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H40F2N8O4/c1-23-29(6-4-8-31(23)40-49-34-15-25(14-27(17-45)36(34)56-40)19-52-13-11-42(3,22-52)41(54)55)30-7-5-9-32(24(30)2)47-38-35-33(48-39(50-38)37(43)44)16-26(18-46-35)20-51-12-10-28(53)21-51/h4-9,14-16,18,28,37,53H,10-13,19-22H2,1-3H3,(H,54,55)(H,47,48,50)/t28-,42-/m1/s1
InChIKeyAEOCEZNNXNJSQE-VOLSFDEHSA-N
XLogP7.53
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-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]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-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]-3-methylpyrrolidine-3-carboxylic acid (CID 139529795) is (3R)-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]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-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]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-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]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-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]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AEOCEZNNXNJSQE-VOLSFDEHSA-N. The full InChI is InChI=1S/C42H40F2N8O4/c1-23-29(6-4-8-31(23)40-49-34-15-25(14-27(17-45)36(34)56-40)19-52-13-11-42(3,22-52)41(54)55)30-7-5-9-32(24(30)2)47-38-35-33(48-39(50-38)37(43)44)16-26(18-46-35)20-51-12-10-28(53)21-51/h4-9,14-16,18,28,37,53H,10-13,19-22H2,1-3H3,(H,54,55)(H,47,48,50)/t28-,42-/m1/s1.
What are the key properties of (3R)-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]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-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]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 758.83 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).