N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C31H37F4N5O2 — CID 91970824

IUPACN-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CC1C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C31H37F4N5O2/c1-40-16-20-13-18(6-8-26(20)39-40)29-24-14-19(7-9-27(24)37-38-29)30(41)36-22-11-17(10-21(15-22)31(33,34)35)12-23-25(32)4-3-5-28(23)42-2/h3-6,8,13,16-17,19,21-22,24,27,29,37-38H,7,9-12,14-15H2,1-2H3,(H,36,41)/t17?,19?,21-,22+,24?,27?,29?/m0/s1
InChIKeyHHVSPHVORYQFRO-LLQQVZRUSA-N
MW587.66 g/mol
LogP5.36
Rot. Bonds6

About N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970824) has the molecular formula C31H37F4N5O2 and a molecular weight of 587.66 g/mol. Its IUPAC name is N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970824
Molecular FormulaC31H37F4N5O2
Molecular Weight587.66 g/mol
Exact Mass587.29
IUPAC NameN-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CC1C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C31H37F4N5O2/c1-40-16-20-13-18(6-8-26(20)39-40)29-24-14-19(7-9-27(24)37-38-29)30(41)36-22-11-17(10-21(15-22)31(33,34)35)12-23-25(32)4-3-5-28(23)42-2/h3-6,8,13,16-17,19,21-22,24,27,29,37-38H,7,9-12,14-15H2,1-2H3,(H,36,41)/t17?,19?,21-,22+,24?,27?,29?/m0/s1
InChIKeyHHVSPHVORYQFRO-LLQQVZRUSA-N
XLogP5.36
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970824) is N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CC1C[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is HHVSPHVORYQFRO-LLQQVZRUSA-N. The full InChI is InChI=1S/C31H37F4N5O2/c1-40-16-20-13-18(6-8-26(20)39-40)29-24-14-19(7-9-27(24)37-38-29)30(41)36-22-11-17(10-21(15-22)31(33,34)35)12-23-25(32)4-3-5-28(23)42-2/h3-6,8,13,16-17,19,21-22,24,27,29,37-38H,7,9-12,14-15H2,1-2H3,(H,36,41)/t17?,19?,21-,22+,24?,27?,29?/m0/s1.
What are the key properties of N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)cyclohexyl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).