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]-N-methylpiperidine-4-carboxamide

C43H43F2N9O3 — CID 139529877

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]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)nc3c2)CC1
InChIInChI=1S/C43H43F2N9O3/c1-24-31(6-4-8-33(24)43-51-36-17-26(16-29(19-46)38(36)57-43)21-53-13-10-28(11-14-53)42(56)47-3)32-7-5-9-34(25(32)2)49-40-37-35(50-41(52-40)39(44)45)18-27(20-48-37)22-54-15-12-30(55)23-54/h4-9,16-18,20,28,30,39,55H,10-15,21-23H2,1-3H3,(H,47,56)(H,49,50,52)/t30-/m1/s1
InChIKeyJWXSUZXXIIEXGM-SSEXGKCCSA-N
MW771.87 g/mol
LogP7.19
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]-N-methylpiperidine-4-carboxamide

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]-N-methylpiperidine-4-carboxamide (PubChem CID 139529877) has the molecular formula C43H43F2N9O3 and a molecular weight of 771.87 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]-N-methylpiperidine-4-carboxamide.

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]-N-methylpiperidine-4-carboxamide
PubChem CID139529877
Molecular FormulaC43H43F2N9O3
Molecular Weight771.87 g/mol
Exact Mass771.35
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]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)nc3c2)CC1
InChIInChI=1S/C43H43F2N9O3/c1-24-31(6-4-8-33(24)43-51-36-17-26(16-29(19-46)38(36)57-43)21-53-13-10-28(11-14-53)42(56)47-3)32-7-5-9-34(25(32)2)49-40-37-35(50-41(52-40)39(44)45)18-27(20-48-37)22-54-15-12-30(55)23-54/h4-9,16-18,20,28,30,39,55H,10-15,21-23H2,1-3H3,(H,47,56)(H,49,50,52)/t30-/m1/s1
InChIKeyJWXSUZXXIIEXGM-SSEXGKCCSA-N
XLogP7.19
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.87
LogP ≤ 57.19
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]-N-methylpiperidine-4-carboxamide with MolForge

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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]-N-methylpiperidine-4-carboxamide?
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]-N-methylpiperidine-4-carboxamide (CID 139529877) 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]-N-methylpiperidine-4-carboxamide.
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]-N-methylpiperidine-4-carboxamide?
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]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CC[C@@H](O)C8)cnc67)c5C)c4C)nc3c2)CC1.
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]-N-methylpiperidine-4-carboxamide?
The InChIKey is JWXSUZXXIIEXGM-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H43F2N9O3/c1-24-31(6-4-8-33(24)43-51-36-17-26(16-29(19-46)38(36)57-43)21-53-13-10-28(11-14-53)42(56)47-3)32-7-5-9-34(25(32)2)49-40-37-35(50-41(52-40)39(44)45)18-27(20-48-37)22-54-15-12-30(55)23-54/h4-9,16-18,20,28,30,39,55H,10-15,21-23H2,1-3H3,(H,47,56)(H,49,50,52)/t30-/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]-N-methylpiperidine-4-carboxamide?
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]-N-methylpiperidine-4-carboxamide has a molecular weight of 771.87 g/mol, XLogP of 7.19, 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]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 139529877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).