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

C27H36FN5O — CID 91970717

IUPAC3-(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
SMILESCCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H36FN5O/c1-2-21-14-18(11-12-29-21)26-23-15-19(9-10-25(23)31-32-26)27(34)30-22-7-5-13-33(17-22)16-20-6-3-4-8-24(20)28/h3-4,6,8,11-12,14,19,22-23,25-26,31-32H,2,5,7,9-10,13,15-17H2,1H3,(H,30,34)/t19?,22-,23?,25?,26?/m1/s1
InChIKeyZGIPDTNDXOCGRM-KMCXVGJMSA-N
MW465.62 g/mol
LogP3.50
Rot. Bonds6

About 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

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 (PubChem CID 91970717) has the molecular formula C27H36FN5O and a molecular weight of 465.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID91970717
Molecular FormulaC27H36FN5O
Molecular Weight465.62 g/mol
Exact Mass465.29
IUPAC Name3-(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
SMILESCCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C27H36FN5O/c1-2-21-14-18(11-12-29-21)26-23-15-19(9-10-25(23)31-32-26)27(34)30-22-7-5-13-33(17-22)16-20-6-3-4-8-24(20)28/h3-4,6,8,11-12,14,19,22-23,25-26,31-32H,2,5,7,9-10,13,15-17H2,1H3,(H,30,34)/t19?,22-,23?,25?,26?/m1/s1
InChIKeyZGIPDTNDXOCGRM-KMCXVGJMSA-N
XLogP3.50
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of 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?
The InChIKey is ZGIPDTNDXOCGRM-KMCXVGJMSA-N. The full InChI is InChI=1S/C27H36FN5O/c1-2-21-14-18(11-12-29-21)26-23-15-19(9-10-25(23)31-32-26)27(34)30-22-7-5-13-33(17-22)16-20-6-3-4-8-24(20)28/h3-4,6,8,11-12,14,19,22-23,25-26,31-32H,2,5,7,9-10,13,15-17H2,1H3,(H,30,34)/t19?,22-,23?,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.62 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91970717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).