2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

C30H32F4N4O4 — CID 175229953

IUPAC2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(N(C(C)=O)c2ccc(C(F)(F)F)cc2C(=O)NCCN2CC[C@H](C)C2)c(F)c1
InChIInChI=1S/C30H32F4N4O4/c1-4-42-27-15-28(40)36-16-23(27)20-5-7-26(24(31)13-20)38(19(3)39)25-8-6-21(30(32,33)34)14-22(25)29(41)35-10-12-37-11-9-18(2)17-37/h5-8,13-16,18H,4,9-12,17H2,1-3H3,(H,35,41)(H,36,40)/t18-/m0/s1
InChIKeyMZGMXPPUOVGFCL-SFHVURJKSA-N
MW588.60 g/mol
LogP5.35
Rot. Bonds9

About 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide

2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 175229953) has the molecular formula C30H32F4N4O4 and a molecular weight of 588.60 g/mol. Its IUPAC name is 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID175229953
Molecular FormulaC30H32F4N4O4
Molecular Weight588.60 g/mol
Exact Mass588.24
IUPAC Name2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(N(C(C)=O)c2ccc(C(F)(F)F)cc2C(=O)NCCN2CC[C@H](C)C2)c(F)c1
InChIInChI=1S/C30H32F4N4O4/c1-4-42-27-15-28(40)36-16-23(27)20-5-7-26(24(31)13-20)38(19(3)39)25-8-6-21(30(32,33)34)14-22(25)29(41)35-10-12-37-11-9-18(2)17-37/h5-8,13-16,18H,4,9-12,17H2,1-3H3,(H,35,41)(H,36,40)/t18-/m0/s1
InChIKeyMZGMXPPUOVGFCL-SFHVURJKSA-N
XLogP5.35
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 175229953) is 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is CCOc1cc(=O)[nH]cc1-c1ccc(N(C(C)=O)c2ccc(C(F)(F)F)cc2C(=O)NCCN2CC[C@H](C)C2)c(F)c1.
What is the InChIKey of 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MZGMXPPUOVGFCL-SFHVURJKSA-N. The full InChI is InChI=1S/C30H32F4N4O4/c1-4-42-27-15-28(40)36-16-23(27)20-5-7-26(24(31)13-20)38(19(3)39)25-8-6-21(30(32,33)34)14-22(25)29(41)35-10-12-37-11-9-18(2)17-37/h5-8,13-16,18H,4,9-12,17H2,1-3H3,(H,35,41)(H,36,40)/t18-/m0/s1.
What are the key properties of 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide?
2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 588.60 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluoroanilino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175229953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).