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

C27H35FN4O2 — CID 77391831

IUPACN-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCC(CO)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H35FN4O2/c1-17-12-18(9-11-29-17)25-22-13-19(6-7-24(22)31-32-25)26(34)30-21-8-10-27(15-21,16-33)14-20-4-2-3-5-23(20)28/h2-5,9,11-12,19,21-22,24-25,31-33H,6-8,10,13-16H2,1H3,(H,30,34)
InChIKeyXFUZRUVMFQTHJJ-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.35
Rot. Bonds6

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

N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 77391831) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID77391831
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NC4CCC(CO)(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H35FN4O2/c1-17-12-18(9-11-29-17)25-22-13-19(6-7-24(22)31-32-25)26(34)30-21-8-10-27(15-21,16-33)14-20-4-2-3-5-23(20)28/h2-5,9,11-12,19,21-22,24-25,31-33H,6-8,10,13-16H2,1H3,(H,30,34)
InChIKeyXFUZRUVMFQTHJJ-UHFFFAOYSA-N
XLogP3.35
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 77391831) is N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-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-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NC4CCC(CO)(Cc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is XFUZRUVMFQTHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-17-12-18(9-11-29-17)25-22-13-19(6-7-24(22)31-32-25)26(34)30-21-8-10-27(15-21,16-33)14-20-4-2-3-5-23(20)28/h2-5,9,11-12,19,21-22,24-25,31-33H,6-8,10,13-16H2,1H3,(H,30,34).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)cyclopentyl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 77391831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).