N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide

C34H38ClF3N6O3 — CID 146361326

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIInChI=1S/C34H38ClF3N6O3/c1-3-23-19-43(33(46)24-8-7-22(35)18-26(24)34(36,37)38)16-17-44(23)29-10-9-27(25-6-5-13-39-32(25)47-4-2)40-30(29)31(45)41-28-20-42-14-11-21(28)12-15-42/h5-10,13,18,21,23,28H,3-4,11-12,14-17,19-20H2,1-2H3,(H,41,45)/t23-,28-/m1/s1
InChIKeyXMFVNRZTYUMKSN-QDPGVEIFSA-N
MW671.16 g/mol
LogP5.78
Rot. Bonds8

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 146361326) has the molecular formula C34H38ClF3N6O3 and a molecular weight of 671.16 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
PubChem CID146361326
Molecular FormulaC34H38ClF3N6O3
Molecular Weight671.16 g/mol
Exact Mass670.26
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIInChI=1S/C34H38ClF3N6O3/c1-3-23-19-43(33(46)24-8-7-22(35)18-26(24)34(36,37)38)16-17-44(23)29-10-9-27(25-6-5-13-39-32(25)47-4-2)40-30(29)31(45)41-28-20-42-14-11-21(28)12-15-42/h5-10,13,18,21,23,28H,3-4,11-12,14-17,19-20H2,1-2H3,(H,41,45)/t23-,28-/m1/s1
InChIKeyXMFVNRZTYUMKSN-QDPGVEIFSA-N
XLogP5.78
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.16
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (CID 146361326) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is XMFVNRZTYUMKSN-QDPGVEIFSA-N. The full InChI is InChI=1S/C34H38ClF3N6O3/c1-3-23-19-43(33(46)24-8-7-22(35)18-26(24)34(36,37)38)16-17-44(23)29-10-9-27(25-6-5-13-39-32(25)47-4-2)40-30(29)31(45)41-28-20-42-14-11-21(28)12-15-42/h5-10,13,18,21,23,28H,3-4,11-12,14-17,19-20H2,1-2H3,(H,41,45)/t23-,28-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 671.16 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 146361326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).