(3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid

C41H42F2N8O5 — CID 164566497

IUPAC(3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](C(=O)O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CC[C@@H](O)C1
InChIInChI=1S/C41H42F2N8O5/c1-23-28(29-7-5-9-34-30(29)18-45-51(34)26-15-35(55-2)31(36(16-26)56-3)22-50-13-11-27(52)21-50)6-4-8-32(23)46-39-37-33(47-40(48-39)38(42)43)14-24(17-44-37)19-49-12-10-25(20-49)41(53)54/h4-9,14-18,25,27,38,52H,10-13,19-22H2,1-3H3,(H,53,54)(H,46,47,48)/t25-,27-/m1/s1
InChIKeyNDQPVABOPATBQY-XNMGPUDCSA-N
MW764.83 g/mol
LogP6.51
Rot. Bonds12

About (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 164566497) has the molecular formula C41H42F2N8O5 and a molecular weight of 764.83 g/mol. Its IUPAC name is (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID164566497
Molecular FormulaC41H42F2N8O5
Molecular Weight764.83 g/mol
Exact Mass764.32
IUPAC Name(3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](C(=O)O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CC[C@@H](O)C1
InChIInChI=1S/C41H42F2N8O5/c1-23-28(29-7-5-9-34-30(29)18-45-51(34)26-15-35(55-2)31(36(16-26)56-3)22-50-13-11-27(52)21-50)6-4-8-32(23)46-39-37-33(47-40(48-39)38(42)43)14-24(17-44-37)19-49-12-10-25(20-49)41(53)54/h4-9,14-18,25,27,38,52H,10-13,19-22H2,1-3H3,(H,53,54)(H,46,47,48)/t25-,27-/m1/s1
InChIKeyNDQPVABOPATBQY-XNMGPUDCSA-N
XLogP6.51
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.83
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-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
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
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
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
4-[[4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 164566437
3-[4-[5-(5-Amino-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;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;methane;2,2,2-trifluoroacetaldehyde
CID 165066231
(3R)-1-[[4-[4-[3-[[7-[[(4-carboxycyclohexyl)-methylamino]methyl]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-chlorophenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 170645150
4-[[4-[3-[1-[4-[[(4-carboxycyclohexyl)-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645155
4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid
CID 170645156

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid (CID 164566497) is (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](C(=O)O)C7)cnc56)c4C)cccc32)cc(OC)c1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NDQPVABOPATBQY-XNMGPUDCSA-N. The full InChI is InChI=1S/C41H42F2N8O5/c1-23-28(29-7-5-9-34-30(29)18-45-51(34)26-15-35(55-2)31(36(16-26)56-3)22-50-13-11-27(52)21-50)6-4-8-32(23)46-39-37-33(47-40(48-39)38(42)43)14-24(17-44-37)19-49-12-10-25(20-49)41(53)54/h4-9,14-18,25,27,38,52H,10-13,19-22H2,1-3H3,(H,53,54)(H,46,47,48)/t25-,27-/m1/s1.
What are the key properties of (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 764.83 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-(difluoromethyl)-4-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164566497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).