3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide

About 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide

3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide (PubChem CID 146361509) has the molecular formula C29H33ClF3N7O3 and a molecular weight of 620.08 g/mol. Its IUPAC name is 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide
PubChem CID	146361509
Molecular Formula	C29H33ClF3N7O3
Molecular Weight	620.08 g/mol
Exact Mass	619.23
IUPAC Name	3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide
SMILES	CCOc1ncccc1-c1cnc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1
InChI	InChI=1S/C29H33ClF3N7O3/c1-4-19-17-39(28(42)20-9-8-18(30)15-22(20)29(31,32)33)13-14-40(19)25-24(26(41)35-12-11-34-3)38-23(16-37-25)21-7-6-10-36-27(21)43-5-2/h6-10,15-16,19,34H,4-5,11-14,17H2,1-3H3,(H,35,41)/t19-/m1/s1
InChIKey	UTVCIPIIHDMNQI-LJQANCHMSA-N
XLogP	4.30
TPSA	112.58 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide (CID 146361509) is 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide is CCOc1ncccc1-c1cnc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)n1.

What is the InChIKey of 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide?

The InChIKey is UTVCIPIIHDMNQI-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33ClF3N7O3/c1-4-19-17-39(28(42)20-9-8-18(30)15-22(20)29(31,32)33)13-14-40(19)25-24(26(41)35-12-11-34-3)38-23(16-37-25)21-7-6-10-36-27(21)43-5-2/h6-10,15-16,19,34H,4-5,11-14,17H2,1-3H3,(H,35,41)/t19-/m1/s1.

What are the key properties of 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide?

3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 620.08 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 146361509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).