N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C22H28ClFN6O — CID 156600407

IUPACN-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1NNC2CC(F)C(c3cnn(C4CCNCC4)c3)CC21
InChIInChI=1S/C22H28ClFN6O/c23-14-1-3-15(4-2-14)27-22(31)21-18-9-17(19(24)10-20(18)28-29-21)13-11-26-30(12-13)16-5-7-25-8-6-16/h1-4,11-12,16-21,25,28-29H,5-10H2,(H,27,31)
InChIKeyBPNYEZLILXMLNL-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.78
Rot. Bonds4

About N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600407) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600407
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC NameN-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1NNC2CC(F)C(c3cnn(C4CCNCC4)c3)CC21
InChIInChI=1S/C22H28ClFN6O/c23-14-1-3-15(4-2-14)27-22(31)21-18-9-17(19(24)10-20(18)28-29-21)13-11-26-30(12-13)16-5-7-25-8-6-16/h1-4,11-12,16-21,25,28-29H,5-10H2,(H,27,31)
InChIKeyBPNYEZLILXMLNL-UHFFFAOYSA-N
XLogP2.78
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600407) is N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1ccc(Cl)cc1)C1NNC2CC(F)C(c3cnn(C4CCNCC4)c3)CC21.
What is the InChIKey of N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is BPNYEZLILXMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O/c23-14-1-3-15(4-2-14)27-22(31)21-18-9-17(19(24)10-20(18)28-29-21)13-11-26-30(12-13)16-5-7-25-8-6-16/h1-4,11-12,16-21,25,28-29H,5-10H2,(H,27,31).
What are the key properties of N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).