(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide

C24H23F2N5O4 — CID 162533796

IUPAC(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)[C@@H]1CO1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C24H23F2N5O4/c25-24(26)7-5-17(6-8-24)30-22(32)21(16-9-27-13-28-10-16)31(23(33)20-12-34-20)18-3-1-15(2-4-18)19-11-29-14-35-19/h1-4,9-11,13-14,17,20-21H,5-8,12H2,(H,30,32)/t20-,21+/m0/s1
InChIKeyCINPSCMZXLASLP-LEWJYISDSA-N
MW483.48 g/mol
LogP3.30
Rot. Bonds7

About (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide

(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide (PubChem CID 162533796) has the molecular formula C24H23F2N5O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide
PubChem CID162533796
Molecular FormulaC24H23F2N5O4
Molecular Weight483.48 g/mol
Exact Mass483.17
IUPAC Name(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)[C@@H]1CO1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C24H23F2N5O4/c25-24(26)7-5-17(6-8-24)30-22(32)21(16-9-27-13-28-10-16)31(23(33)20-12-34-20)18-3-1-15(2-4-18)19-11-29-14-35-19/h1-4,9-11,13-14,17,20-21H,5-8,12H2,(H,30,32)/t20-,21+/m0/s1
InChIKeyCINPSCMZXLASLP-LEWJYISDSA-N
XLogP3.30
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide (CID 162533796) is (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide is O=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)[C@@H]1CO1)c1ccc(-c2cnco2)cc1.
What is the InChIKey of (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide?
The InChIKey is CINPSCMZXLASLP-LEWJYISDSA-N. The full InChI is InChI=1S/C24H23F2N5O4/c25-24(26)7-5-17(6-8-24)30-22(32)21(16-9-27-13-28-10-16)31(23(33)20-12-34-20)18-3-1-15(2-4-18)19-11-29-14-35-19/h1-4,9-11,13-14,17,20-21H,5-8,12H2,(H,30,32)/t20-,21+/m0/s1.
What are the key properties of (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide?
(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide is sourced from PubChem (CID 162533796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).