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

C44H48F2N8O6 — CID 170645156

IUPAC4-[[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
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CNC7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C44H48F2N8O6/c1-24-29(30-7-5-9-36-31(30)22-50-54(36)28-17-38(58-2)32(39(18-28)59-3)21-48-34-14-15-60-23-37(34)55)6-4-8-33(24)51-42-40-35(52-43(53-42)41(45)46)16-25(20-49-40)19-47-27-12-10-26(11-13-27)44(56)57/h4-9,16-18,20,22,26-27,34,37,41,47-48,55H,10-15,19,21,23H2,1-3H3,(H,56,57)(H,51,52,53)/t26?,27?,34-,37+/m1/s1
InChIKeyLQEIUCGHEHYOMQ-JALSPRPKSA-N
MW822.91 g/mol
LogP7.01
Rot. Bonds14

About 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

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 (PubChem CID 170645156) has the molecular formula C44H48F2N8O6 and a molecular weight of 822.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID170645156
Molecular FormulaC44H48F2N8O6
Molecular Weight822.91 g/mol
Exact Mass822.37
IUPAC Name4-[[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
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CNC7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C44H48F2N8O6/c1-24-29(30-7-5-9-36-31(30)22-50-54(36)28-17-38(58-2)32(39(18-28)59-3)21-48-34-14-15-60-23-37(34)55)6-4-8-33(24)51-42-40-35(52-43(53-42)41(45)46)16-25(20-49-40)19-47-27-12-10-26(11-13-27)44(56)57/h4-9,16-18,20,22,26-27,34,37,41,47-48,55H,10-15,19,21,23H2,1-3H3,(H,56,57)(H,51,52,53)/t26?,27?,34-,37+/m1/s1
InChIKeyLQEIUCGHEHYOMQ-JALSPRPKSA-N
XLogP7.01
TPSA177.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.91
LogP ≤ 57.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(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-[[4-[2-chloro-3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645160
4-[[4-[4-[2-Chloro-3-[[2-(difluoromethyl)-7-[[[4-(dihydroxymethyl)cyclohexyl]-methylamino]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CNC7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is LQEIUCGHEHYOMQ-JALSPRPKSA-N. The full InChI is InChI=1S/C44H48F2N8O6/c1-24-29(30-7-5-9-36-31(30)22-50-54(36)28-17-38(58-2)32(39(18-28)59-3)21-48-34-14-15-60-23-37(34)55)6-4-8-33(24)51-42-40-35(52-43(53-42)41(45)46)16-25(20-49-40)19-47-27-12-10-26(11-13-27)44(56)57/h4-9,16-18,20,22,26-27,34,37,41,47-48,55H,10-15,19,21,23H2,1-3H3,(H,56,57)(H,51,52,53)/t26?,27?,34-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 822.91 g/mol, XLogP of 7.01, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170645156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).