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

C28H34FN5O2 — CID 91970736

IUPAC3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc(C#N)cc4)C3C2)C1
InChIInChI=1S/C28H34FN5O2/c1-36-26-6-2-5-24(29)23(26)17-34-13-3-4-21(16-34)31-28(35)20-11-12-25-22(14-20)27(33-32-25)19-9-7-18(15-30)8-10-19/h2,5-10,20-22,25,27,32-33H,3-4,11-14,16-17H2,1H3,(H,31,35)/t20?,21-,22?,25?,27?/m1/s1
InChIKeyDRMHTXYLAPDMFA-FKFGEERYSA-N
MW491.61 g/mol
LogP3.42
Rot. Bonds6

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

3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970736) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970736
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC Name3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc(C#N)cc4)C3C2)C1
InChIInChI=1S/C28H34FN5O2/c1-36-26-6-2-5-24(29)23(26)17-34-13-3-4-21(16-34)31-28(35)20-11-12-25-22(14-20)27(33-32-25)19-9-7-18(15-30)8-10-19/h2,5-10,20-22,25,27,32-33H,3-4,11-14,16-17H2,1H3,(H,31,35)/t20?,21-,22?,25?,27?/m1/s1
InChIKeyDRMHTXYLAPDMFA-FKFGEERYSA-N
XLogP3.42
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970799
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970761
3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970731
N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970756
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970668
1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[(3-imidazo[1,2-a]pyridin-6-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl)amino]piperidine-3-carboxylic acid
CID 91970768
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970715
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970830
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970759
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718
[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]urea
CID 118272184
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970887

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970736) is 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc(C#N)cc4)C3C2)C1.
What is the InChIKey of 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is DRMHTXYLAPDMFA-FKFGEERYSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-36-26-6-2-5-24(29)23(26)17-34-13-3-4-21(16-34)31-28(35)20-11-12-25-22(14-20)27(33-32-25)19-9-7-18(15-30)8-10-19/h2,5-10,20-22,25,27,32-33H,3-4,11-14,16-17H2,1H3,(H,31,35)/t20?,21-,22?,25?,27?/m1/s1.
What are the key properties of 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).