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

C27H24F6N4O3 — CID 165139164

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-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)Cc1nc(C(F)(F)F)co1
InChIInChI=1S/C27H24F6N4O3/c28-18-8-20(37(13-18)23(38)9-22-35-21(14-40-22)27(31,32)33)25(39)36-24(15-4-2-1-3-5-15)19-7-6-16(12-34-19)17-10-26(29,30)11-17/h1-7,12,14,17-18,20,24H,8-11,13H2,(H,36,39)/t18-,20+,24+/m1/s1
InChIKeyGBOJKRQOZWTTFO-WWEVIYMKSA-N
MW566.50 g/mol
LogP4.99
Rot. Bonds7

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

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139164) has the molecular formula C27H24F6N4O3 and a molecular weight of 566.50 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID165139164
Molecular FormulaC27H24F6N4O3
Molecular Weight566.50 g/mol
Exact Mass566.18
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-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)Cc1nc(C(F)(F)F)co1
InChIInChI=1S/C27H24F6N4O3/c28-18-8-20(37(13-18)23(38)9-22-35-21(14-40-22)27(31,32)33)25(39)36-24(15-4-2-1-3-5-15)19-7-6-16(12-34-19)17-10-26(29,30)11-17/h1-7,12,14,17-18,20,24H,8-11,13H2,(H,36,39)/t18-,20+,24+/m1/s1
InChIKeyGBOJKRQOZWTTFO-WWEVIYMKSA-N
XLogP4.99
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.99
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-[4-(trifluoromethyl)-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide (CID 165139164) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-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-[4-(trifluoromethyl)-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-[4-(trifluoromethyl)-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)Cc1nc(C(F)(F)F)co1.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is GBOJKRQOZWTTFO-WWEVIYMKSA-N. The full InChI is InChI=1S/C27H24F6N4O3/c28-18-8-20(37(13-18)23(38)9-22-35-21(14-40-22)27(31,32)33)25(39)36-24(15-4-2-1-3-5-15)19-7-6-16(12-34-19)17-10-26(29,30)11-17/h1-7,12,14,17-18,20,24H,8-11,13H2,(H,36,39)/t18-,20+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 566.50 g/mol, XLogP of 4.99, 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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).