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

C25H30F4N4O3 — CID 118058192

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

(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058192) has the molecular formula C25H30F4N4O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118058192
• Molecular Formula: C25H30F4N4O3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.23
• IUPAC Name: (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCN(c2ccc(F)cc2)C1
• InChI: 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)/t18-,21+,23+/m0/s1
• InChIKey: ROVNFRMYYSEHCX-QTGUNEKASA-N
• XLogP: 3.30
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide (CID 118058192) is (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-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 (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OCC(F)(F)F)nc1)[C@H]1CCN(c2ccc(F)cc2)C1.

What is the InChIKey of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is ROVNFRMYYSEHCX-QTGUNEKASA-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)/t18-,21+,23+/m0/s1.

What are the key properties of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-3-pyrrolidin-1-yl-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]pyrrolidine-3-carboxamide?

(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-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 (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-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 118058192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).