(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C25H24F2N4O3 — CID 165138575

IUPAC(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C25H24F2N4O3/c26-17-12-20(31(14-17)22(32)13-21-28-10-11-34-21)25(33)30-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)24(27)29-19/h1-5,8-11,15,17,20,23H,6-7,12-14H2,(H,30,33)/t17-,20+,23+/m1/s1
InChIKeyGAGJEQKLPHEJGB-MONBJTKQSA-N
MW466.49 g/mol
LogP3.47
Rot. Bonds7

About (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138575) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138575
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C25H24F2N4O3/c26-17-12-20(31(14-17)22(32)13-21-28-10-11-34-21)25(33)30-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)24(27)29-19/h1-5,8-11,15,17,20,23H,6-7,12-14H2,(H,30,33)/t17-,20+,23+/m1/s1
InChIKeyGAGJEQKLPHEJGB-MONBJTKQSA-N
XLogP3.47
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.47
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-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138575) is (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-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-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-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)Cc1ncco1.
What is the InChIKey of (2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GAGJEQKLPHEJGB-MONBJTKQSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c26-17-12-20(31(14-17)22(32)13-21-28-10-11-34-21)25(33)30-23(16-4-2-1-3-5-16)19-9-8-18(15-6-7-15)24(27)29-19/h1-5,8-11,15,17,20,23H,6-7,12-14H2,(H,30,33)/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-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.47, 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-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).