(3S)-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]pyrrolidine-3-carboxylic acid

C41H38F2N8O4 — CID 139529749

IUPAC(3S)-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]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H38F2N8O4/c1-22-29(5-3-7-31(22)40-48-34-14-24(13-27(16-44)36(34)55-40)18-50-11-9-26(20-50)41(53)54)30-6-4-8-32(23(30)2)46-38-35-33(47-39(49-38)37(42)43)15-25(17-45-35)19-51-12-10-28(52)21-51/h3-8,13-15,17,26,28,37,52H,9-12,18-21H2,1-2H3,(H,53,54)(H,46,47,49)/t26-,28+/m0/s1
InChIKeyBBNDMJLFRODJDG-XTEPFMGCSA-N
MW744.80 g/mol
LogP7.14
Rot. Bonds10

About (3S)-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]pyrrolidine-3-carboxylic acid

(3S)-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]pyrrolidine-3-carboxylic acid (PubChem CID 139529749) has the molecular formula C41H38F2N8O4 and a molecular weight of 744.80 g/mol. Its IUPAC name is (3S)-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]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-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]pyrrolidine-3-carboxylic acid
PubChem CID139529749
Molecular FormulaC41H38F2N8O4
Molecular Weight744.80 g/mol
Exact Mass744.30
IUPAC Name(3S)-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]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H38F2N8O4/c1-22-29(5-3-7-31(22)40-48-34-14-24(13-27(16-44)36(34)55-40)18-50-11-9-26(20-50)41(53)54)30-6-4-8-32(23(30)2)46-38-35-33(47-39(49-38)37(42)43)15-25(17-45-35)19-51-12-10-28(52)21-51/h3-8,13-15,17,26,28,37,52H,9-12,18-21H2,1-2H3,(H,53,54)(H,46,47,49)/t26-,28+/m0/s1
InChIKeyBBNDMJLFRODJDG-XTEPFMGCSA-N
XLogP7.14
TPSA164.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-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]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-[[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]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-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]pyrrolidine-3-carboxylic acid (CID 139529749) is (3S)-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]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-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]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)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-[[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]pyrrolidine-3-carboxylic acid?
The InChIKey is BBNDMJLFRODJDG-XTEPFMGCSA-N. The full InChI is InChI=1S/C41H38F2N8O4/c1-22-29(5-3-7-31(22)40-48-34-14-24(13-27(16-44)36(34)55-40)18-50-11-9-26(20-50)41(53)54)30-6-4-8-32(23(30)2)46-38-35-33(47-39(49-38)37(42)43)15-25(17-45-35)19-51-12-10-28(52)21-51/h3-8,13-15,17,26,28,37,52H,9-12,18-21H2,1-2H3,(H,53,54)(H,46,47,49)/t26-,28+/m0/s1.
What are the key properties of (3S)-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]pyrrolidine-3-carboxylic acid?
(3S)-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]pyrrolidine-3-carboxylic acid has a molecular weight of 744.80 g/mol, XLogP of 7.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).