N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C27H34F2N4O — CID 76526924

IUPACN-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(F)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H34F2N4O/c1-17-13-18(10-12-30-17)25-22-14-19(8-9-24(22)32-33-25)26(34)31-21-6-4-11-27(29,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7,10,12-13,19,21-22,24-25,32-33H,4,6,8-9,11,14-16H2,1H3,(H,31,34)
InChIKeyKLTPKHYFKAEYQX-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.47
Rot. Bonds5

About N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 76526924) has the molecular formula C27H34F2N4O and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID76526924
Molecular FormulaC27H34F2N4O
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC NameN-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCCC(F)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H34F2N4O/c1-17-13-18(10-12-30-17)25-22-14-19(8-9-24(22)32-33-25)26(34)31-21-6-4-11-27(29,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7,10,12-13,19,21-22,24-25,32-33H,4,6,8-9,11,14-16H2,1H3,(H,31,34)
InChIKeyKLTPKHYFKAEYQX-UHFFFAOYSA-N
XLogP4.47
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Related Compounds

N-[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 77890077
3-(2-chloro-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970658
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
3-(2-cyclopropyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970716
3-(2-ethyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970717
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
N-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970720
N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970724
1-[7-fluoro-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 92044830
US10065967, Example 10
CID 136213983
US9745307, Example 17
CID 138752872
6-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802863

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 76526924) is N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NC4CCCC(F)(Cc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is KLTPKHYFKAEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O/c1-17-13-18(10-12-30-17)25-22-14-19(8-9-24(22)32-33-25)26(34)31-21-6-4-11-27(29,16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7,10,12-13,19,21-22,24-25,32-33H,4,6,8-9,11,14-16H2,1H3,(H,31,34).
What are the key properties of N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 468.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-3-[(2-fluorophenyl)methyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 76526924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).