6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide

C30H41F3N6O3 — CID 175100635

IUPAC6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
SMILESCCOC1(c2cccnc2)C=CC(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)=C(C(=O)N[C@H]2CCN(C)C2)N1
InChIInChI=1S/C30H41F3N6O3/c1-4-23-20-38(27(41)28(11-7-12-28)30(31,32)33)16-17-39(23)24-9-13-29(42-5-2,21-8-6-14-34-18-21)36-25(24)26(40)35-22-10-15-37(3)19-22/h6,8-9,13-14,18,22-23,36H,4-5,7,10-12,15-17,19-20H2,1-3H3,(H,35,40)/t22-,23+,29?/m0/s1
InChIKeyZDOGUYYPURFKAH-ODCDIBDESA-N
MW590.69 g/mol
LogP3.12
Rot. Bonds8

About 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide

6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide (PubChem CID 175100635) has the molecular formula C30H41F3N6O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide.

Molecular Properties

Compound Name6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
PubChem CID175100635
Molecular FormulaC30H41F3N6O3
Molecular Weight590.69 g/mol
Exact Mass590.32
IUPAC Name6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide
SMILESCCOC1(c2cccnc2)C=CC(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)=C(C(=O)N[C@H]2CCN(C)C2)N1
InChIInChI=1S/C30H41F3N6O3/c1-4-23-20-38(27(41)28(11-7-12-28)30(31,32)33)16-17-39(23)24-9-13-29(42-5-2,21-8-6-14-34-18-21)36-25(24)26(40)35-22-10-15-37(3)19-22/h6,8-9,13-14,18,22-23,36H,4-5,7,10-12,15-17,19-20H2,1-3H3,(H,35,40)/t22-,23+,29?/m0/s1
InChIKeyZDOGUYYPURFKAH-ODCDIBDESA-N
XLogP3.12
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
The IUPAC name of 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide (CID 175100635) is 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide.
What is the SMILES notation for 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
The canonical SMILES for 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide is CCOC1(c2cccnc2)C=CC(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)=C(C(=O)N[C@H]2CCN(C)C2)N1.
What is the InChIKey of 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
The InChIKey is ZDOGUYYPURFKAH-ODCDIBDESA-N. The full InChI is InChI=1S/C30H41F3N6O3/c1-4-23-20-38(27(41)28(11-7-12-28)30(31,32)33)16-17-39(23)24-9-13-29(42-5-2,21-8-6-14-34-18-21)36-25(24)26(40)35-22-10-15-37(3)19-22/h6,8-9,13-14,18,22-23,36H,4-5,7,10-12,15-17,19-20H2,1-3H3,(H,35,40)/t22-,23+,29?/m0/s1.
What are the key properties of 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide?
6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3S)-1-methylpyrrolidin-3-yl]-6-pyridin-3-yl-1H-pyridine-2-carboxamide is sourced from PubChem (CID 175100635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).