N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide

C23H17F2N3O3 — CID 86764741

IUPACN-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESCn1c(=O)oc2cc(C3CC3)c(-c3ccc(NC(=O)c4c(F)cccc4F)nc3)cc21
InChIInChI=1S/C23H17F2N3O3/c1-28-18-9-14(15(12-5-6-12)10-19(18)31-23(28)30)13-7-8-20(26-11-13)27-22(29)21-16(24)3-2-4-17(21)25/h2-4,7-12H,5-6H2,1H3,(H,26,27,29)
InChIKeyTVQVOTMEAGFDKK-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.60
Rot. Bonds4

About N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide

N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 86764741) has the molecular formula C23H17F2N3O3 and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID86764741
Molecular FormulaC23H17F2N3O3
Molecular Weight421.40 g/mol
Exact Mass421.12
IUPAC NameN-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESCn1c(=O)oc2cc(C3CC3)c(-c3ccc(NC(=O)c4c(F)cccc4F)nc3)cc21
InChIInChI=1S/C23H17F2N3O3/c1-28-18-9-14(15(12-5-6-12)10-19(18)31-23(28)30)13-7-8-20(26-11-13)27-22(29)21-16(24)3-2-4-17(21)25/h2-4,7-12H,5-6H2,1H3,(H,26,27,29)
InChIKeyTVQVOTMEAGFDKK-UHFFFAOYSA-N
XLogP4.60
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide (CID 86764741) is N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide is Cn1c(=O)oc2cc(C3CC3)c(-c3ccc(NC(=O)c4c(F)cccc4F)nc3)cc21.
What is the InChIKey of N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is TVQVOTMEAGFDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3/c1-28-18-9-14(15(12-5-6-12)10-19(18)31-23(28)30)13-7-8-20(26-11-13)27-22(29)21-16(24)3-2-4-17(21)25/h2-4,7-12H,5-6H2,1H3,(H,26,27,29).
What are the key properties of N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 421.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-cyclopropyl-3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 86764741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).