(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide

C26H24F5N5O2 — CID 165140258

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nccc1C(F)(F)F
InChIInChI=1S/C26H24F5N5O2/c27-17-12-20(35(13-17)22(37)14-36-21(10-11-32-36)26(29,30)31)25(38)34-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)24(28)33-19/h1-5,8-11,15,17,20,23H,6-7,12-14H2,(H,34,38)/t17-,20+,23+/m1/s1
InChIKeyLIJJIBROJMUGIQ-MONBJTKQSA-N
MW533.50 g/mol
LogP4.16
Rot. Bonds7

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140258) has the molecular formula C26H24F5N5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165140258
Molecular FormulaC26H24F5N5O2
Molecular Weight533.50 g/mol
Exact Mass533.19
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nccc1C(F)(F)F
InChIInChI=1S/C26H24F5N5O2/c27-17-12-20(35(13-17)22(37)14-36-21(10-11-32-36)26(29,30)31)25(38)34-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)24(28)33-19/h1-5,8-11,15,17,20,23H,6-7,12-14H2,(H,34,38)/t17-,20+,23+/m1/s1
InChIKeyLIJJIBROJMUGIQ-MONBJTKQSA-N
XLogP4.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.16
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 (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165140258) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nccc1C(F)(F)F.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LIJJIBROJMUGIQ-MONBJTKQSA-N. The full InChI is InChI=1S/C26H24F5N5O2/c27-17-12-20(35(13-17)22(37)14-36-21(10-11-32-36)26(29,30)31)25(38)34-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)24(28)33-19/h1-5,8-11,15,17,20,23H,6-7,12-14H2,(H,34,38)/t17-,20+,23+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).