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

C26H25F3N4O3 — CID 165139291

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C26H25F3N4O3/c27-19-10-21(33(15-19)23(34)11-22-30-8-9-36-22)25(35)32-24(16-4-2-1-3-5-16)20-7-6-17(14-31-20)18-12-26(28,29)13-18/h1-9,14,18-19,21,24H,10-13,15H2,(H,32,35)/t19-,21+,24+/m1/s1
InChIKeyCOTTVTPLUIOTFC-IZIIKQMZSA-N
MW498.51 g/mol
LogP3.97
Rot. Bonds7

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

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139291) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139291
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1
InChIInChI=1S/C26H25F3N4O3/c27-19-10-21(33(15-19)23(34)11-22-30-8-9-36-22)25(35)32-24(16-4-2-1-3-5-16)20-7-6-17(14-31-20)18-12-26(28,29)13-18/h1-9,14,18-19,21,24H,10-13,15H2,(H,32,35)/t19-,21+,24+/m1/s1
InChIKeyCOTTVTPLUIOTFC-IZIIKQMZSA-N
XLogP3.97
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139291) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-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-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is COTTVTPLUIOTFC-IZIIKQMZSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-19-10-21(33(15-19)23(34)11-22-30-8-9-36-22)25(35)32-24(16-4-2-1-3-5-16)20-7-6-17(14-31-20)18-12-26(28,29)13-18/h1-9,14,18-19,21,24H,10-13,15H2,(H,32,35)/t19-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 3.97, 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-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).