(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C16H13ClF3N3O2 — CID 130366728

IUPAC(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2
InChIInChI=1S/C16H13ClF3N3O2/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23/h3-4,7-8H,1-2,5-6H2,(H,21,24)/t7-/m0/s1
InChIKeyQMOPFHQOZKALTC-ZETCQYMHSA-N
MW371.75 g/mol
LogP3.10
Rot. Bonds3

About (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 130366728) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID130366728
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2
InChIInChI=1S/C16H13ClF3N3O2/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23/h3-4,7-8H,1-2,5-6H2,(H,21,24)/t7-/m0/s1
InChIKeyQMOPFHQOZKALTC-ZETCQYMHSA-N
XLogP3.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(6S)-3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 137497759
(6R)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130380509
(6S)-3-(4-cyano-5-fluoro-2-methylphenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130380480
3-(4-chloro-5-fluoro-2-methylphenyl)-N-cyclobutylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 118686649
3-(5-chloro-2-fluorophenyl)-N-cyclopropylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 118686646
3-(4-chlorophenyl)-N-cyclopropyl-7-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 130366732
5-bromo-N-cyclopropyl-3-fluoropyridine-2-carboxamide
CID 146026980
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
4-chloro-N-cyclopentyl-1-methylpyrazole-3-carboxamide
CID 891856
4-[2-(azetidine-1-carbonyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-2,6-difluorobenzonitrile;azetidin-1-yl-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;azetidin-1-yl-[3-(3,5-difluoro-4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;3-(4-cyano-2-methylphenyl)-N-cyclopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide;N-cyclopropyl-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 159639646
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866
1-N-(3-chloro-4-fluorophenyl)-3-N-cyclopropylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109066744

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 130366728) is (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2.
What is the InChIKey of (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is QMOPFHQOZKALTC-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c17-10-4-11(19)9(3-12(10)20)13-14(15(24)21-8-1-2-8)22-23-5-7(18)6-25-16(13)23/h3-4,7-8H,1-2,5-6H2,(H,21,24)/t7-/m0/s1.
What are the key properties of (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
(6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 371.75 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-chloro-2,5-difluorophenyl)-N-cyclopropyl-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 130366728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).