3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C22H18ClF3N4O3 — CID 151298514

IUPAC3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(N[C@H]1COc2ccc(C(F)(F)F)cc2C1)c1nn2c(c1-c1cccc(Cl)n1)COCC2
InChIInChI=1S/C22H18ClF3N4O3/c23-18-3-1-2-15(28-18)19-16-11-32-7-6-30(16)29-20(19)21(31)27-14-9-12-8-13(22(24,25)26)4-5-17(12)33-10-14/h1-5,8,14H,6-7,9-11H2,(H,27,31)/t14-/m1/s1
InChIKeyOBXQWFSDQWVRPE-CQSZACIVSA-N
MW478.86 g/mol
LogP3.88
Rot. Bonds3

About 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 151298514) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID151298514
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESO=C(N[C@H]1COc2ccc(C(F)(F)F)cc2C1)c1nn2c(c1-c1cccc(Cl)n1)COCC2
InChIInChI=1S/C22H18ClF3N4O3/c23-18-3-1-2-15(28-18)19-16-11-32-7-6-30(16)29-20(19)21(31)27-14-9-12-8-13(22(24,25)26)4-5-17(12)33-10-14/h1-5,8,14H,6-7,9-11H2,(H,27,31)/t14-/m1/s1
InChIKeyOBXQWFSDQWVRPE-CQSZACIVSA-N
XLogP3.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 151298514) is 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is O=C(N[C@H]1COc2ccc(C(F)(F)F)cc2C1)c1nn2c(c1-c1cccc(Cl)n1)COCC2.
What is the InChIKey of 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is OBXQWFSDQWVRPE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c23-18-3-1-2-15(28-18)19-16-11-32-7-6-30(16)29-20(19)21(31)27-14-9-12-8-13(22(24,25)26)4-5-17(12)33-10-14/h1-5,8,14H,6-7,9-11H2,(H,27,31)/t14-/m1/s1.
What are the key properties of 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pyridinyl)-N-[(3R)-6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 151298514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).