N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide

C32H41F3N6O3 — CID 146361217

IUPACN-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCCC3)C[C@H]2CC)c(C(=O)NC23CCN(CC2)C3)n1
InChIInChI=1S/C32H41F3N6O3/c1-3-22-20-40(29(43)31(32(33,34)35)11-5-6-12-31)18-19-41(22)25-10-9-24(23-8-7-15-36-28(23)44-4-2)37-26(25)27(42)38-30-13-16-39(21-30)17-14-30/h7-10,15,22H,3-6,11-14,16-21H2,1-2H3,(H,38,42)/t22-/m1/s1
InChIKeyFVXUKVZPAKZWOU-JOCHJYFZSA-N
MW614.71 g/mol
LogP4.67
Rot. Bonds8

About N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide

N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 146361217) has the molecular formula C32H41F3N6O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID146361217
Molecular FormulaC32H41F3N6O3
Molecular Weight614.71 g/mol
Exact Mass614.32
IUPAC NameN-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCCC3)C[C@H]2CC)c(C(=O)NC23CCN(CC2)C3)n1
InChIInChI=1S/C32H41F3N6O3/c1-3-22-20-40(29(43)31(32(33,34)35)11-5-6-12-31)18-19-41(22)25-10-9-24(23-8-7-15-36-28(23)44-4-2)37-26(25)27(42)38-30-13-16-39(21-30)17-14-30/h7-10,15,22H,3-6,11-14,16-21H2,1-2H3,(H,38,42)/t22-/m1/s1
InChIKeyFVXUKVZPAKZWOU-JOCHJYFZSA-N
XLogP4.67
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide (CID 146361217) is N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCCC3)C[C@H]2CC)c(C(=O)NC23CCN(CC2)C3)n1.
What is the InChIKey of N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is FVXUKVZPAKZWOU-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H41F3N6O3/c1-3-22-20-40(29(43)31(32(33,34)35)11-5-6-12-31)18-19-41(22)25-10-9-24(23-8-7-15-36-28(23)44-4-2)37-26(25)27(42)38-30-13-16-39(21-30)17-14-30/h7-10,15,22H,3-6,11-14,16-21H2,1-2H3,(H,38,42)/t22-/m1/s1.
What are the key properties of N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.1]heptan-4-yl)-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).