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

C28H38FN5O2 — CID 91970660

IUPACN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCC(C)Oc1ccc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)cn1
InChIInChI=1S/C28H38FN5O2/c1-18(2)36-26-12-10-20(15-30-26)27-23-14-19(9-11-25(23)32-33-27)28(35)31-22-7-5-13-34(17-22)16-21-6-3-4-8-24(21)29/h3-4,6,8,10,12,15,18-19,22-23,25,27,32-33H,5,7,9,11,13-14,16-17H2,1-2H3,(H,31,35)/t19?,22-,23?,25?,27?/m1/s1
InChIKeySUKANPGMDDCXCZ-XTFCXKARSA-N
MW495.64 g/mol
LogP3.72
Rot. Bonds7

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

N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970660) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970660
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCC(C)Oc1ccc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)cn1
InChIInChI=1S/C28H38FN5O2/c1-18(2)36-26-12-10-20(15-30-26)27-23-14-19(9-11-25(23)32-33-27)28(35)31-22-7-5-13-34(17-22)16-21-6-3-4-8-24(21)29/h3-4,6,8,10,12,15,18-19,22-23,25,27,32-33H,5,7,9,11,13-14,16-17H2,1-2H3,(H,31,35)/t19?,22-,23?,25?,27?/m1/s1
InChIKeySUKANPGMDDCXCZ-XTFCXKARSA-N
XLogP3.72
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970660) is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is CC(C)Oc1ccc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)cn1.
What is the InChIKey of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is SUKANPGMDDCXCZ-XTFCXKARSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-18(2)36-26-12-10-20(15-30-26)27-23-14-19(9-11-25(23)32-33-27)28(35)31-22-7-5-13-34(17-22)16-21-6-3-4-8-24(21)29/h3-4,6,8,10,12,15,18-19,22-23,25,27,32-33H,5,7,9,11,13-14,16-17H2,1-2H3,(H,31,35)/t19?,22-,23?,25?,27?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 495.64 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).