4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26F2N4O3 — CID 118124004

IUPAC4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2c(F)cc(-n3cccn3)cc2F)c2ccccc2O1
InChIInChI=1S/C25H26F2N4O3/c26-18-12-16(31-11-5-10-28-31)13-19(27)17(18)14-30-15-24(34-23-9-4-2-7-21(23)30)25(33)29-20-6-1-3-8-22(20)32/h2,4-5,7,9-13,20,22,24,32H,1,3,6,8,14-15H2,(H,29,33)/t20-,22-,24?/m0/s1
InChIKeyNTJYNUJYZHGGDI-RJHJHSSFSA-N
MW468.50 g/mol
LogP3.34
Rot. Bonds5

About 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124004) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124004
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2c(F)cc(-n3cccn3)cc2F)c2ccccc2O1
InChIInChI=1S/C25H26F2N4O3/c26-18-12-16(31-11-5-10-28-31)13-19(27)17(18)14-30-15-24(34-23-9-4-2-7-21(23)30)25(33)29-20-6-1-3-8-22(20)32/h2,4-5,7,9-13,20,22,24,32H,1,3,6,8,14-15H2,(H,29,33)/t20-,22-,24?/m0/s1
InChIKeyNTJYNUJYZHGGDI-RJHJHSSFSA-N
XLogP3.34
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124004) is 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2c(F)cc(-n3cccn3)cc2F)c2ccccc2O1.
What is the InChIKey of 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NTJYNUJYZHGGDI-RJHJHSSFSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-18-12-16(31-11-5-10-28-31)13-19(27)17(18)14-30-15-24(34-23-9-4-2-7-21(23)30)25(33)29-20-6-1-3-8-22(20)32/h2,4-5,7,9-13,20,22,24,32H,1,3,6,8,14-15H2,(H,29,33)/t20-,22-,24?/m0/s1.
What are the key properties of 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).