1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide

C25H30F4N4O3 — CID 123249797

IUPAC1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)nc1)C1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C25H30F4N4O3/c26-19-4-6-20(7-5-19)33-12-9-18(14-33)24(35)31-21(15-32-10-1-2-11-32)23(34)17-3-8-22(30-13-17)36-16-25(27,28)29/h3-8,13,18,21,23,34H,1-2,9-12,14-16H2,(H,31,35)
InChIKeyROVNFRMYYSEHCX-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.30
Rot. Bonds9

About 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide

1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 123249797) has the molecular formula C25H30F4N4O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide
PubChem CID123249797
Molecular FormulaC25H30F4N4O3
Molecular Weight510.53 g/mol
Exact Mass510.23
IUPAC Name1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)nc1)C1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C25H30F4N4O3/c26-19-4-6-20(7-5-19)33-12-9-18(14-33)24(35)31-21(15-32-10-1-2-11-32)23(34)17-3-8-22(30-13-17)36-16-25(27,28)29/h3-8,13,18,21,23,34H,1-2,9-12,14-16H2,(H,31,35)
InChIKeyROVNFRMYYSEHCX-UHFFFAOYSA-N
XLogP3.30
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11650532
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]propanamide
CID 57394700
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 57398246
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
CID 57401671
N-[(1S)-1-[6-[1-[4-(3,3-difluoropropoxy)phenyl]pyrrolidin-3-yl]oxy-3-pyridinyl]ethyl]acetamide
CID 118473367
(4R)-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-4-hydroxy-L-prolinamide
CID 56741685
(RS)-1-[6-(4-fluoro-benzyloxy)-pyridin-3-yl]-5-oxo-pyrrolidine-3-carboxylic acid methylamide
CID 10246820
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11607211
N-[1-[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]-5-oxopyrrolidin-3-yl]acetamide
CID 11724978
(4S)-1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
CID 57880901
(4R)-1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
CID 57881003
N-butyl-N-[3-[[(1S,2S)-3-(3,5-difluorophenyl)-1-(4-ethoxy-2-pyridinyl)-1-hydroxypropan-2-yl]amino]-3-oxopropyl]butanamide
CID 68389234

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide (CID 123249797) is 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OCC(F)(F)F)nc1)C1CCN(c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is ROVNFRMYYSEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O3/c26-19-4-6-20(7-5-19)33-12-9-18(14-33)24(35)31-21(15-32-10-1-2-11-32)23(34)17-3-8-22(30-13-17)36-16-25(27,28)29/h3-8,13,18,21,23,34H,1-2,9-12,14-16H2,(H,31,35).
What are the key properties of 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?
1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123249797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).