3-(2-cyclopropyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C28H36FN5O — CID 91970716

IUPAC3-(2-cyclopropyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESO=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)C1CCC2NNC(c3ccnc(C4CC4)c3)C2C1
InChIInChI=1S/C28H36FN5O/c29-24-6-2-1-4-21(24)16-34-13-3-5-22(17-34)31-28(35)20-9-10-25-23(14-20)27(33-32-25)19-11-12-30-26(15-19)18-7-8-18/h1-2,4,6,11-12,15,18,20,22-23,25,27,32-33H,3,5,7-10,13-14,16-17H2,(H,31,35)/t20?,22-,23?,25?,27?/m1/s1
InChIKeyKKIZBDDKWUIYCH-YYUPPJNASA-N
MW477.63 g/mol
LogP3.81
Rot. Bonds6

About 3-(2-cyclopropyl-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-cyclopropyl-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 91970716) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-(2-cyclopropyl-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-cyclopropyl-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 CID91970716
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name3-(2-cyclopropyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESO=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)C1CCC2NNC(c3ccnc(C4CC4)c3)C2C1
InChIInChI=1S/C28H36FN5O/c29-24-6-2-1-4-21(24)16-34-13-3-5-22(17-34)31-28(35)20-9-10-25-23(14-20)27(33-32-25)19-11-12-30-26(15-19)18-7-8-18/h1-2,4,6,11-12,15,18,20,22-23,25,27,32-33H,3,5,7-10,13-14,16-17H2,(H,31,35)/t20?,22-,23?,25?,27?/m1/s1
InChIKeyKKIZBDDKWUIYCH-YYUPPJNASA-N
XLogP3.81
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-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-cyclopropyl-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 91970716) is 3-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)C1CCC2NNC(c3ccnc(C4CC4)c3)C2C1.
What is the InChIKey of 3-(2-cyclopropyl-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 KKIZBDDKWUIYCH-YYUPPJNASA-N. The full InChI is InChI=1S/C28H36FN5O/c29-24-6-2-1-4-21(24)16-34-13-3-5-22(17-34)31-28(35)20-9-10-25-23(14-20)27(33-32-25)19-11-12-30-26(15-19)18-7-8-18/h1-2,4,6,11-12,15,18,20,22-23,25,27,32-33H,3,5,7-10,13-14,16-17H2,(H,31,35)/t20?,22-,23?,25?,27?/m1/s1.
What are the key properties of 3-(2-cyclopropyl-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-cyclopropyl-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 477.63 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-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 91970716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).