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

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

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139735) has the molecular formula C25H23F5N6O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)triazol-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)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID	165139735
Molecular Formula	C25H23F5N6O2
Molecular Weight	534.49 g/mol
Exact Mass	534.18
IUPAC Name	(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILES	O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nncc1C(F)(F)F
InChI	InChI=1S/C25H23F5N6O2/c26-16-10-19(35(12-16)21(37)13-36-20(11-31-34-36)25(28,29)30)24(38)33-22(15-4-2-1-3-5-15)18-9-8-17(14-6-7-14)23(27)32-18/h1-5,8-9,11,14,16,19,22H,6-7,10,12-13H2,(H,33,38)/t16-,19+,22+/m1/s1
InChIKey	AGIBDWVVXZCHRY-WVBUVRCRSA-N
XLogP	3.55
TPSA	93.01 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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)triazol-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)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 165139735) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)triazol-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)triazol-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)triazol-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)Cn1nncc1C(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)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is AGIBDWVVXZCHRY-WVBUVRCRSA-N. The full InChI is InChI=1S/C25H23F5N6O2/c26-16-10-19(35(12-16)21(37)13-36-20(11-31-34-36)25(28,29)30)24(38)33-22(15-4-2-1-3-5-15)18-9-8-17(14-6-7-14)23(27)32-18/h1-5,8-9,11,14,16,19,22H,6-7,10,12-13H2,(H,33,38)/t16-,19+,22+/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)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 534.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).