N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C23H31F2N7O2 — CID 156600445

IUPACN-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(n2cc(C3CCC4NNC(C(=O)Nc5ccc(OC(F)F)nc5)C4C3)cn2)CC1
InChIInChI=1S/C23H31F2N7O2/c1-31-8-6-17(7-9-31)32-13-15(11-27-32)14-2-4-19-18(10-14)21(30-29-19)22(33)28-16-3-5-20(26-12-16)34-23(24)25/h3,5,11-14,17-19,21,23,29-30H,2,4,6-10H2,1H3,(H,28,33)
InChIKeyJXFWXENFVUBGAX-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.51
Rot. Bonds6

About N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600445) has the molecular formula C23H31F2N7O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600445
Molecular FormulaC23H31F2N7O2
Molecular Weight475.54 g/mol
Exact Mass475.25
IUPAC NameN-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(n2cc(C3CCC4NNC(C(=O)Nc5ccc(OC(F)F)nc5)C4C3)cn2)CC1
InChIInChI=1S/C23H31F2N7O2/c1-31-8-6-17(7-9-31)32-13-15(11-27-32)14-2-4-19-18(10-14)21(30-29-19)22(33)28-16-3-5-20(26-12-16)34-23(24)25/h3,5,11-14,17-19,21,23,29-30H,2,4,6-10H2,1H3,(H,28,33)
InChIKeyJXFWXENFVUBGAX-UHFFFAOYSA-N
XLogP2.51
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-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-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600445) is N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCC(n2cc(C3CCC4NNC(C(=O)Nc5ccc(OC(F)F)nc5)C4C3)cn2)CC1.
What is the InChIKey of N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is JXFWXENFVUBGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N7O2/c1-31-8-6-17(7-9-31)32-13-15(11-27-32)14-2-4-19-18(10-14)21(30-29-19)22(33)28-16-3-5-20(26-12-16)34-23(24)25/h3,5,11-14,17-19,21,23,29-30H,2,4,6-10H2,1H3,(H,28,33).
What are the key properties of N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-3-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).