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

C25H31ClFN5O — CID 91970658

IUPAC3-(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
SMILESO=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)C1CCC2NNC(c3ccnc(Cl)c3)C2C1
InChIInChI=1S/C25H31ClFN5O/c26-23-13-16(9-10-28-23)24-20-12-17(7-8-22(20)30-31-24)25(33)29-19-5-3-11-32(15-19)14-18-4-1-2-6-21(18)27/h1-2,4,6,9-10,13,17,19-20,22,24,30-31H,3,5,7-8,11-12,14-15H2,(H,29,33)/t17?,19-,20?,22?,24?/m1/s1
InChIKeyITBBHVAEQAACSF-ZRSKJVSQSA-N
MW472.01 g/mol
LogP3.59
Rot. Bonds5

About 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

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 (PubChem CID 91970658) has the molecular formula C25H31ClFN5O and a molecular weight of 472.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91970658
Molecular FormulaC25H31ClFN5O
Molecular Weight472.01 g/mol
Exact Mass471.22
IUPAC Name3-(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
SMILESO=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)C1CCC2NNC(c3ccnc(Cl)c3)C2C1
InChIInChI=1S/C25H31ClFN5O/c26-23-13-16(9-10-28-23)24-20-12-17(7-8-22(20)30-31-24)25(33)29-19-5-3-11-32(15-19)14-18-4-1-2-6-21(18)27/h1-2,4,6,9-10,13,17,19-20,22,24,30-31H,3,5,7-8,11-12,14-15H2,(H,29,33)/t17?,19-,20?,22?,24?/m1/s1
InChIKeyITBBHVAEQAACSF-ZRSKJVSQSA-N
XLogP3.59
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 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
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
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
5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802870
((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(1-((pyridin-3-ylmethylamino)methyl)cyclohexyl)piperazin-1-yl)methanone
CID 44442978
((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(1-((pyridin-4-ylmethylamino)methyl)cyclohexyl)piperazin-1-yl)methanone
CID 44442981
[4-[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone
CID 56662138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)C1CCC2NNC(c3ccnc(Cl)c3)C2C1.
What is the InChIKey of 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?
The InChIKey is ITBBHVAEQAACSF-ZRSKJVSQSA-N. The full InChI is InChI=1S/C25H31ClFN5O/c26-23-13-16(9-10-28-23)24-20-12-17(7-8-22(20)30-31-24)25(33)29-19-5-3-11-32(15-19)14-18-4-1-2-6-21(18)27/h1-2,4,6,9-10,13,17,19-20,22,24,30-31H,3,5,7-8,11-12,14-15H2,(H,29,33)/t17?,19-,20?,22?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.01 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91970658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).