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

C27H26F4N4O3 — CID 165139238

IUPAC(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)o1
InChIInChI=1S/C27H26F4N4O3/c1-15-13-32-22(38-15)10-23(36)35-14-18(28)9-21(35)26(37)34-24(16-5-3-2-4-6-16)20-8-7-19(25(29)33-20)17-11-27(30,31)12-17/h2-8,13,17-18,21,24H,9-12,14H2,1H3,(H,34,37)/t18-,21+,24+/m1/s1
InChIKeyFPCXWAJLYWVBCG-ZHRMCQFGSA-N
MW530.52 g/mol
LogP4.42
Rot. Bonds7

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

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139238) has the molecular formula C27H26F4N4O3 and a molecular weight of 530.52 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165139238
Molecular FormulaC27H26F4N4O3
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC Name(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)o1
InChIInChI=1S/C27H26F4N4O3/c1-15-13-32-22(38-15)10-23(36)35-14-18(28)9-21(35)26(37)34-24(16-5-3-2-4-6-16)20-8-7-19(25(29)33-20)17-11-27(30,31)12-17/h2-8,13,17-18,21,24H,9-12,14H2,1H3,(H,34,37)/t18-,21+,24+/m1/s1
InChIKeyFPCXWAJLYWVBCG-ZHRMCQFGSA-N
XLogP4.42
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.42
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-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139238) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)n2)o1.
What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FPCXWAJLYWVBCG-ZHRMCQFGSA-N. The full InChI is InChI=1S/C27H26F4N4O3/c1-15-13-32-22(38-15)10-23(36)35-14-18(28)9-21(35)26(37)34-24(16-5-3-2-4-6-16)20-8-7-19(25(29)33-20)17-11-27(30,31)12-17/h2-8,13,17-18,21,24H,9-12,14H2,1H3,(H,34,37)/t18-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 530.52 g/mol, XLogP of 4.42, 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)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).