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

C23H29F3N6O2 — CID 156600413

IUPACN-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)C1NNC2CC(F)C(c3cnn(C4CCNCC4)c3)CC21
InChIInChI=1S/C23H29F3N6O2/c24-19-10-20-18(9-17(19)13-11-28-32(12-13)15-5-7-27-8-6-15)21(31-30-20)22(33)29-14-1-3-16(4-2-14)34-23(25)26/h1-4,11-12,15,17-21,23,27,30-31H,5-10H2,(H,29,33)
InChIKeyPJDCLCJZPPBXIY-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.72
Rot. Bonds6

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

N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600413) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600413
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC NameN-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)C1NNC2CC(F)C(c3cnn(C4CCNCC4)c3)CC21
InChIInChI=1S/C23H29F3N6O2/c24-19-10-20-18(9-17(19)13-11-28-32(12-13)15-5-7-27-8-6-15)21(31-30-20)22(33)29-14-1-3-16(4-2-14)34-23(25)26/h1-4,11-12,15,17-21,23,27,30-31H,5-10H2,(H,29,33)
InChIKeyPJDCLCJZPPBXIY-UHFFFAOYSA-N
XLogP2.72
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600413) is N-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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(OC(F)F)cc1)C1NNC2CC(F)C(c3cnn(C4CCNCC4)c3)CC21.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-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 PJDCLCJZPPBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c24-19-10-20-18(9-17(19)13-11-28-32(12-13)15-5-7-27-8-6-15)21(31-30-20)22(33)29-14-1-3-16(4-2-14)34-23(25)26/h1-4,11-12,15,17-21,23,27,30-31H,5-10H2,(H,29,33).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-6-fluoro-5-(1-piperidin-4-ylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-[4-(difluoromethoxy)phenyl]-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 478.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-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 156600413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).