6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C24H21F5N4O2 — CID 118919283

IUPAC6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)c(F)c3)cc2-c2cncc(F)c2)C1
InChIInChI=1S/C24H21F5N4O2/c1-2-14-5-6-33(13-14)22-19(15-7-17(25)12-30-10-15)8-16(11-31-22)23(34)32-18-3-4-21(20(26)9-18)35-24(27,28)29/h3-4,7-12,14H,2,5-6,13H2,1H3,(H,32,34)/t14-/m0/s1
InChIKeyZIGYXGSGJQNOQS-AWEZNQCLSA-N
MW492.45 g/mol
LogP5.81
Rot. Bonds6

About 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118919283) has the molecular formula C24H21F5N4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118919283
Molecular FormulaC24H21F5N4O2
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)c(F)c3)cc2-c2cncc(F)c2)C1
InChIInChI=1S/C24H21F5N4O2/c1-2-14-5-6-33(13-14)22-19(15-7-17(25)12-30-10-15)8-16(11-31-22)23(34)32-18-3-4-21(20(26)9-18)35-24(27,28)29/h3-4,7-12,14H,2,5-6,13H2,1H3,(H,32,34)/t14-/m0/s1
InChIKeyZIGYXGSGJQNOQS-AWEZNQCLSA-N
XLogP5.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118919283) is 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CC[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)c(F)c3)cc2-c2cncc(F)c2)C1.
What is the InChIKey of 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is ZIGYXGSGJQNOQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F5N4O2/c1-2-14-5-6-33(13-14)22-19(15-7-17(25)12-30-10-15)8-16(11-31-22)23(34)32-18-3-4-21(20(26)9-18)35-24(27,28)29/h3-4,7-12,14H,2,5-6,13H2,1H3,(H,32,34)/t14-/m0/s1.
What are the key properties of 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 492.45 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-ethylpyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[3-fluoro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118919283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).