(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

C18H16F2N4O2 — CID 130380480

IUPAC(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
SMILESCc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2
InChIInChI=1S/C18H16F2N4O2/c1-9-4-10(6-21)14(20)5-13(9)15-16(17(25)22-12-2-3-12)23-24-7-11(19)8-26-18(15)24/h4-5,11-12H,2-3,7-8H2,1H3,(H,22,25)/t11-/m0/s1
InChIKeyCICKNGAWODWCEX-NSHDSACASA-N
MW358.35 g/mol
LogP2.49
Rot. Bonds3

About (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

(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 (PubChem CID 130380480) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130380480
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(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
SMILESCc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2
InChIInChI=1S/C18H16F2N4O2/c1-9-4-10(6-21)14(20)5-13(9)15-16(17(25)22-12-2-3-12)23-24-7-11(19)8-26-18(15)24/h4-5,11-12H,2-3,7-8H2,1H3,(H,22,25)/t11-/m0/s1
InChIKeyCICKNGAWODWCEX-NSHDSACASA-N
XLogP2.49
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C#N)c(F)cc1-c1c(C(=O)NC2CC2)nn2c1OC[C@@H](F)C2.
What is the InChIKey of (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?
The InChIKey is CICKNGAWODWCEX-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-9-4-10(6-21)14(20)5-13(9)15-16(17(25)22-12-2-3-12)23-24-7-11(19)8-26-18(15)24/h4-5,11-12H,2-3,7-8H2,1H3,(H,22,25)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130380480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).