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

C32H42FN7O3 — CID 91970861

IUPACN-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CC[C@H]1C(=O)N(C)C
InChIInChI=1S/C32H42FN7O3/c1-38(2)32(42)28-13-10-22(17-40(28)18-24-25(33)6-5-7-29(24)43-4)34-31(41)20-9-12-27-23(15-20)30(36-35-27)19-8-11-26-21(14-19)16-39(3)37-26/h5-8,11,14,16,20,22-23,27-28,30,35-36H,9-10,12-13,15,17-18H2,1-4H3,(H,34,41)/t20?,22-,23?,27?,28+,30?/m1/s1
InChIKeyZKSQYPMAUSMHDF-ZNJLFUFVSA-N
MW591.73 g/mol
LogP2.89
Rot. Bonds7

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

N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970861) has the molecular formula C32H42FN7O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970861
Molecular FormulaC32H42FN7O3
Molecular Weight591.73 g/mol
Exact Mass591.33
IUPAC NameN-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CC[C@H]1C(=O)N(C)C
InChIInChI=1S/C32H42FN7O3/c1-38(2)32(42)28-13-10-22(17-40(28)18-24-25(33)6-5-7-29(24)43-4)34-31(41)20-9-12-27-23(15-20)30(36-35-27)19-8-11-26-21(14-19)16-39(3)37-26/h5-8,11,14,16,20,22-23,27-28,30,35-36H,9-10,12-13,15,17-18H2,1-4H3,(H,34,41)/t20?,22-,23?,27?,28+,30?/m1/s1
InChIKeyZKSQYPMAUSMHDF-ZNJLFUFVSA-N
XLogP2.89
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-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-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970861) is N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-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-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CC[C@H]1C(=O)N(C)C.
What is the InChIKey of N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is ZKSQYPMAUSMHDF-ZNJLFUFVSA-N. The full InChI is InChI=1S/C32H42FN7O3/c1-38(2)32(42)28-13-10-22(17-40(28)18-24-25(33)6-5-7-29(24)43-4)34-31(41)20-9-12-27-23(15-20)30(36-35-27)19-8-11-26-21(14-19)16-39(3)37-26/h5-8,11,14,16,20,22-23,27-28,30,35-36H,9-10,12-13,15,17-18H2,1-4H3,(H,34,41)/t20?,22-,23?,27?,28+,30?/m1/s1.
What are the key properties of N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 591.73 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(dimethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).