methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate

C34H42F2N6O5 — CID 175973052

IUPACmethyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1ccc2c(n1)C(F)(F)CCC2
InChIInChI=1S/C34H42F2N6O5/c1-33(2,3)47-32(45)41-16-14-40(15-17-41)23-8-10-24(11-9-23)42-20-22-18-28(25(31(44)46-4)19-27(22)39-42)38-30(43)26-12-7-21-6-5-13-34(35,36)29(21)37-26/h7,12,18-20,23-24H,5-6,8-11,13-17H2,1-4H3,(H,38,43)
InChIKeyAAYWDSYTHDVHDZ-UHFFFAOYSA-N
MW652.74 g/mol
LogP5.93
Rot. Bonds5

About methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate

methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate (PubChem CID 175973052) has the molecular formula C34H42F2N6O5 and a molecular weight of 652.74 g/mol. Its IUPAC name is methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
PubChem CID175973052
Molecular FormulaC34H42F2N6O5
Molecular Weight652.74 g/mol
Exact Mass652.32
IUPAC Namemethyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1ccc2c(n1)C(F)(F)CCC2
InChIInChI=1S/C34H42F2N6O5/c1-33(2,3)47-32(45)41-16-14-40(15-17-41)23-8-10-24(11-9-23)42-20-22-18-28(25(31(44)46-4)19-27(22)39-42)38-30(43)26-12-7-21-6-5-13-34(35,36)29(21)37-26/h7,12,18-20,23-24H,5-6,8-11,13-17H2,1-4H3,(H,38,43)
InChIKeyAAYWDSYTHDVHDZ-UHFFFAOYSA-N
XLogP5.93
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 170051548
tert-butyl 4-[3-[4-[6-methoxy-5-[(6-methylpyridine-2-carbonyl)amino]indazol-2-yl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 170051499
tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate
CID 170436386
methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377327
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
tert-butyl 4-[[9-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]piperidine-1-carboxylate
CID 169081952
methyl 2-[4-[(2R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
CID 175973045
tert-butyl 4-[6-methoxy-5-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]indazol-2-yl]piperidine-1-carboxylate
CID 174334228
7,7-difluoro-N-[6-(2-hydroxypropan-2-yl)-2-propan-2-ylindazol-5-yl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
CID 176797169
methyl 2-[(3S)-oxolan-3-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377480
N-[2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)cyclohexyl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide
CID 170051651
formaldehyde;methyl 2-cyclohexyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-6-carboxylate
CID 155751827

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate?
The IUPAC name of methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate (CID 175973052) is methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate?
The canonical SMILES for methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate is COC(=O)c1cc2nn(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1ccc2c(n1)C(F)(F)CCC2.
What is the InChIKey of methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate?
The InChIKey is AAYWDSYTHDVHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N6O5/c1-33(2,3)47-32(45)41-16-14-40(15-17-41)23-8-10-24(11-9-23)42-20-22-18-28(25(31(44)46-4)19-27(22)39-42)38-30(43)26-12-7-21-6-5-13-34(35,36)29(21)37-26/h7,12,18-20,23-24H,5-6,8-11,13-17H2,1-4H3,(H,38,43).
What are the key properties of methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate?
methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate has a molecular weight of 652.74 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate is sourced from PubChem (CID 175973052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).