3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide

C32H39ClF2N6O3 — CID 175100637

About 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide

3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide (PubChem CID 175100637) has the molecular formula C32H39ClF2N6O3 and a molecular weight of 629.15 g/mol. Its IUPAC name is 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
• PubChem CID: 175100637
• Molecular Formula: C32H39ClF2N6O3
• Molecular Weight: 629.15 g/mol
• Exact Mass: 628.27
• IUPAC Name: 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
• SMILES: CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)c3ccc(Cl)cc3C(F)F)C[C@H]2CC)=C(C(=O)N[C@@H]2CCN(C)C2)N1
• InChI: InChI=1S/C32H39ClF2N6O3/c1-4-24-20-40(31(43)25-9-8-22(33)17-26(25)29(34)35)15-16-41(24)27-10-12-32(44-5-2,21-7-6-13-36-18-21)38-28(27)30(42)37-23-11-14-39(3)19-23/h6-10,12-13,17-18,23-24,29,38H,4-5,11,14-16,19-20H2,1-3H3,(H,37,42)/t23-,24-,32?/m1/s1
• InChIKey: CFWWCUONIPWAFR-LWGBZURQSA-N
• XLogP: 4.29
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.15
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?

The IUPAC name of 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide (CID 175100637) is 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide.

What is the SMILES notation for 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?

The canonical SMILES for 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide is CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)c3ccc(Cl)cc3C(F)F)C[C@H]2CC)=C(C(=O)N[C@@H]2CCN(C)C2)N1.

What is the InChIKey of 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?

The InChIKey is CFWWCUONIPWAFR-LWGBZURQSA-N. The full InChI is InChI=1S/C32H39ClF2N6O3/c1-4-24-20-40(31(43)25-9-8-22(33)17-26(25)29(34)35)15-16-41(24)27-10-12-32(44-5-2,21-7-6-13-36-18-21)38-28(27)30(42)37-23-11-14-39(3)19-23/h6-10,12-13,17-18,23-24,29,38H,4-5,11,14-16,19-20H2,1-3H3,(H,37,42)/t23-,24-,32?/m1/s1.

What are the key properties of 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?

3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide has a molecular weight of 629.15 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-ethoxy-N-[(3R)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide is sourced from PubChem (CID 175100637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).