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

C26H24F5N5O2 — CID 165138973

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(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)Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C26H24F5N5O2/c27-18-10-21(36(13-18)22(37)14-35-12-17(11-32-35)26(29,30)31)25(38)34-23(16-4-2-1-3-5-16)20-9-8-19(15-6-7-15)24(28)33-20/h1-5,8-9,11-12,15,18,21,23H,6-7,10,13-14H2,(H,34,38)/t18-,21+,23+/m1/s1
InChIKeyRCRPLCTWHKFCBS-JZWVFAODSA-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-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138973) 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-[4-(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-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165138973
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-[4-(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)Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C26H24F5N5O2/c27-18-10-21(36(13-18)22(37)14-35-12-17(11-32-35)26(29,30)31)25(38)34-23(16-4-2-1-3-5-16)20-9-8-19(15-6-7-15)24(28)33-20/h1-5,8-9,11-12,15,18,21,23H,6-7,10,13-14H2,(H,34,38)/t18-,21+,23+/m1/s1
InChIKeyRCRPLCTWHKFCBS-JZWVFAODSA-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-[4-(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-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165138973) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(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-[4-(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-[4-(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)Cn1cc(C(F)(F)F)cn1.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is RCRPLCTWHKFCBS-JZWVFAODSA-N. The full InChI is InChI=1S/C26H24F5N5O2/c27-18-10-21(36(13-18)22(37)14-35-12-17(11-32-35)26(29,30)31)25(38)34-23(16-4-2-1-3-5-16)20-9-8-19(15-6-7-15)24(28)33-20/h1-5,8-9,11-12,15,18,21,23H,6-7,10,13-14H2,(H,34,38)/t18-,21+,23+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(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-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).