4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid

C55H66F2N8O10 — CID 170645251

IUPAC4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C(=O)OC(C)(C)C)C7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C55H66F2N8O10/c1-31-36(37-14-12-16-42-38(37)27-59-65(42)35-24-45(71-9)39(46(25-35)72-10)29-62(8)43-21-22-73-30-44(43)66)13-11-15-41(31)64(53(70)75-55(5,6)7)50-47-40(60-49(61-50)48(56)57)23-32(26-58-47)28-63(52(69)74-54(2,3)4)34-19-17-33(18-20-34)51(67)68/h11-16,23-27,33-34,43-44,48,66H,17-22,28-30H2,1-10H3,(H,67,68)/t33?,34?,43-,44+/m1/s1
InChIKeyNVLMMAGKRAGXEV-FMVHBAORSA-N
MW1037.17 g/mol
LogP10.33
Rot. Bonds14

About 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170645251) has the molecular formula C55H66F2N8O10 and a molecular weight of 1037.17 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170645251
Molecular FormulaC55H66F2N8O10
Molecular Weight1037.17 g/mol
Exact Mass1036.49
IUPAC Name4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C(=O)OC(C)(C)C)C7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C55H66F2N8O10/c1-31-36(37-14-12-16-42-38(37)27-59-65(42)35-24-45(71-9)39(46(25-35)72-10)29-62(8)43-21-22-73-30-44(43)66)13-11-15-41(31)64(53(70)75-55(5,6)7)50-47-40(60-49(61-50)48(56)57)23-32(26-58-47)28-63(52(69)74-54(2,3)4)34-19-17-33(18-20-34)51(67)68/h11-16,23-27,33-34,43-44,48,66H,17-22,28-30H2,1-10H3,(H,67,68)/t33?,34?,43-,44+/m1/s1
InChIKeyNVLMMAGKRAGXEV-FMVHBAORSA-N
XLogP10.33
TPSA204.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.17
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid
CID 170645414
2-[4-[[2-(difluoromethyl)-4-[3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]acetic acid
CID 170645446
4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid
CID 170645384
4-[[6-[2-chloro-3-[1-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-4,6-dimethoxy-2-pyridinyl]indazol-4-yl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645316
2-[4-[[4-[2-chloro-3-[1-[4-[[[(3R,4S)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexyl]acetic acid
CID 170645470
2-[4-[[4-[2-chloro-3-[1-[4-[[(2-hydroxycyclopentyl)amino]methyl]-3-methoxyphenyl]indazol-4-yl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid;methoxymethane
CID 170645194
4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 170645511
4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 164566281
tert-butyl N-[4-[(2S)-2-benzylmorpholine-4-carbonyl]cyclohexyl]-N-[(4-methoxy-3-methylphenyl)methyl]carbamate
CID 92767433
1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 167437007
cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
CID 149075243
tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate
CID 177077716

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid (CID 170645251) is 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C(=O)OC(C)(C)C)C7CCC(C(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O.
What is the InChIKey of 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NVLMMAGKRAGXEV-FMVHBAORSA-N. The full InChI is InChI=1S/C55H66F2N8O10/c1-31-36(37-14-12-16-42-38(37)27-59-65(42)35-24-45(71-9)39(46(25-35)72-10)29-62(8)43-21-22-73-30-44(43)66)13-11-15-41(31)64(53(70)75-55(5,6)7)50-47-40(60-49(61-50)48(56)57)23-32(26-58-47)28-63(52(69)74-54(2,3)4)34-19-17-33(18-20-34)51(67)68/h11-16,23-27,33-34,43-44,48,66H,17-22,28-30H2,1-10H3,(H,67,68)/t33?,34?,43-,44+/m1/s1.
What are the key properties of 4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 1037.17 g/mol, XLogP of 10.33, 14 rotatable bonds, 2 hydrogen bond donors, and 15 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]-methylamino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).