2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide

C24H22F4N4O2 — CID 91668763

IUPAC2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(F)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C24H22F4N4O2/c1-15(30-23(33)17-9-11-29-21(25)13-17)16-5-7-18(8-6-16)34-19-10-12-32(14-19)22-4-2-3-20(31-22)24(26,27)28/h2-9,11,13,15,19H,10,12,14H2,1H3,(H,30,33)/t15-,19?/m0/s1
InChIKeyFZHCLUUMAXRKRF-FUKCDUGKSA-N
MW474.46 g/mol
LogP4.78
Rot. Bonds6

About 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide

2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide (PubChem CID 91668763) has the molecular formula C24H22F4N4O2 and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
PubChem CID91668763
Molecular FormulaC24H22F4N4O2
Molecular Weight474.46 g/mol
Exact Mass474.17
IUPAC Name2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(F)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C24H22F4N4O2/c1-15(30-23(33)17-9-11-29-21(25)13-17)16-5-7-18(8-6-16)34-19-10-12-32(14-19)22-4-2-3-20(31-22)24(26,27)28/h2-9,11,13,15,19H,10,12,14H2,1H3,(H,30,33)/t15-,19?/m0/s1
InChIKeyFZHCLUUMAXRKRF-FUKCDUGKSA-N
XLogP4.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide (CID 91668763) is 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide is C[C@H](NC(=O)c1ccnc(F)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is FZHCLUUMAXRKRF-FUKCDUGKSA-N. The full InChI is InChI=1S/C24H22F4N4O2/c1-15(30-23(33)17-9-11-29-21(25)13-17)16-5-7-18(8-6-16)34-19-10-12-32(14-19)22-4-2-3-20(31-22)24(26,27)28/h2-9,11,13,15,19H,10,12,14H2,1H3,(H,30,33)/t15-,19?/m0/s1.
What are the key properties of 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide?
2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 91668763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).