N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H19F2N5O2 — CID 126492035

IUPACN-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ncc(F)cc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C24H19F2N5O2/c25-17-12-19(26)23(27-13-17)29-24(32)22-15-30(20-4-1-2-5-21(20)33-22)14-16-6-8-18(9-7-16)31-11-3-10-28-31/h1-13,22H,14-15H2,(H,27,29,32)
InChIKeyNTMHTWUKKHZTCE-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.95
Rot. Bonds5

About N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126492035) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126492035
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ncc(F)cc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C24H19F2N5O2/c25-17-12-19(26)23(27-13-17)29-24(32)22-15-30(20-4-1-2-5-21(20)33-22)14-16-6-8-18(9-7-16)31-11-3-10-28-31/h1-13,22H,14-15H2,(H,27,29,32)
InChIKeyNTMHTWUKKHZTCE-UHFFFAOYSA-N
XLogP3.95
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126492035) is N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ncc(F)cc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NTMHTWUKKHZTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c25-17-12-19(26)23(27-13-17)29-24(32)22-15-30(20-4-1-2-5-21(20)33-22)14-16-6-8-18(9-7-16)31-11-3-10-28-31/h1-13,22H,14-15H2,(H,27,29,32).
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126492035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).