(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

C44H45ClF2N8O6 — CID 170645150

IUPAC(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
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C44H45ClF2N8O6/c1-53(27-12-10-25(11-13-27)43(56)57)21-24-16-34-39(48-19-24)41(52-42(51-34)40(46)47)50-33-8-4-7-30(38(33)45)29-6-5-9-35-31(29)20-49-55(35)28-17-36(60-2)32(37(18-28)61-3)23-54-15-14-26(22-54)44(58)59/h4-9,16-20,25-27,40H,10-15,21-23H2,1-3H3,(H,56,57)(H,58,59)(H,50,51,52)/t25?,26-,27?/m1/s1
InChIKeyGDRLFZBBBOBDII-WTGGTCQISA-N
MW855.34 g/mol
LogP8.36
Rot. Bonds14

About (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

(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 (PubChem CID 170645150) has the molecular formula C44H45ClF2N8O6 and a molecular weight of 855.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170645150
Molecular FormulaC44H45ClF2N8O6
Molecular Weight855.34 g/mol
Exact Mass854.31
IUPAC Name(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
SMILESCOc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C44H45ClF2N8O6/c1-53(27-12-10-25(11-13-27)43(56)57)21-24-16-34-39(48-19-24)41(52-42(51-34)40(46)47)50-33-8-4-7-30(38(33)45)29-6-5-9-35-31(29)20-49-55(35)28-17-36(60-2)32(37(18-28)61-3)23-54-15-14-26(22-54)44(58)59/h4-9,16-20,25-27,40H,10-15,21-23H2,1-3H3,(H,56,57)(H,58,59)(H,50,51,52)/t25?,26-,27?/m1/s1
InChIKeyGDRLFZBBBOBDII-WTGGTCQISA-N
XLogP8.36
TPSA168.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.34
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN(C)C7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is GDRLFZBBBOBDII-WTGGTCQISA-N. The full InChI is InChI=1S/C44H45ClF2N8O6/c1-53(27-12-10-25(11-13-27)43(56)57)21-24-16-34-39(48-19-24)41(52-42(51-34)40(46)47)50-33-8-4-7-30(38(33)45)29-6-5-9-35-31(29)20-49-55(35)28-17-36(60-2)32(37(18-28)61-3)23-54-15-14-26(22-54)44(58)59/h4-9,16-20,25-27,40H,10-15,21-23H2,1-3H3,(H,56,57)(H,58,59)(H,50,51,52)/t25?,26-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 855.34 g/mol, XLogP of 8.36, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170645150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).