1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid

C42H44F2N8O5 — CID 164566304

IUPAC1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C42H44F2N8O5/c1-24-29(6-4-8-33(24)47-40-38-34(48-41(49-40)39(43)44)16-25(19-45-38)21-51-15-12-28(53)22-51)30-7-5-9-35-31(30)20-46-52(35)27-17-36(56-2)32(37(18-27)57-3)23-50-13-10-26(11-14-50)42(54)55/h4-9,16-20,26,28,39,53H,10-15,21-23H2,1-3H3,(H,54,55)(H,47,48,49)/t28-/m1/s1
InChIKeyCXBALHJRGDRAET-MUUNZHRXSA-N
MW778.86 g/mol
LogP6.90
Rot. Bonds12

About 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 164566304) has the molecular formula C42H44F2N8O5 and a molecular weight of 778.86 g/mol. Its IUPAC name is 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid
PubChem CID164566304
Molecular FormulaC42H44F2N8O5
Molecular Weight778.86 g/mol
Exact Mass778.34
IUPAC Name1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C42H44F2N8O5/c1-24-29(6-4-8-33(24)47-40-38-34(48-41(49-40)39(43)44)16-25(19-45-38)21-51-15-12-28(53)22-51)30-7-5-9-35-31(30)20-46-52(35)27-17-36(56-2)32(37(18-27)57-3)23-50-13-10-26(11-14-50)42(54)55/h4-9,16-20,26,28,39,53H,10-15,21-23H2,1-3H3,(H,54,55)(H,47,48,49)/t28-/m1/s1
InChIKeyCXBALHJRGDRAET-MUUNZHRXSA-N
XLogP6.90
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

3-[4-[5-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]butan-2-ol
CID 146598217
5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
CID 146650435
1-[4-[3-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 146650436
1-[4-[5-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-ethylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 146650721
1-[4-[3-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-5-fluoropiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 146650967
5-[4-[3-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
CID 156246645
3-[4-[5-[5-[(2,4-Dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylbutan-2-ol
CID 156262731
4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 164566207
tert-butyl N-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-N-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylphenyl]carbamate
CID 164566320
4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde
CID 164566358
(3R)-1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 164566371
(3R)-1-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid
CID 164566436

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid (CID 164566304) is 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is CXBALHJRGDRAET-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H44F2N8O5/c1-24-29(6-4-8-33(24)47-40-38-34(48-41(49-40)39(43)44)16-25(19-45-38)21-51-15-12-28(53)22-51)30-7-5-9-35-31(30)20-46-52(35)27-17-36(56-2)32(37(18-27)57-3)23-50-13-10-26(11-14-50)42(54)55/h4-9,16-20,26,28,39,53H,10-15,21-23H2,1-3H3,(H,54,55)(H,47,48,49)/t28-/m1/s1.
What are the key properties of 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 778.86 g/mol, XLogP of 6.90, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 164566304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).