N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

C24H14F5N7O2 — CID 71204076

IUPACN-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc2nonc12)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H14F5N7O2/c25-15-5-4-12(16(26)7-15)10-31-20-8-19(23(37)33-17-2-1-3-18-21(17)36-38-35-18)32-22(34-20)13-6-14(11-30-9-13)24(27,28)29/h1-9,11H,10H2,(H,33,37)(H,31,32,34)
InChIKeyZYQVZYVGZBZVSG-UHFFFAOYSA-N
MW527.41 g/mol
LogP5.24
Rot. Bonds6

About N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide

N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 71204076) has the molecular formula C24H14F5N7O2 and a molecular weight of 527.41 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID71204076
Molecular FormulaC24H14F5N7O2
Molecular Weight527.41 g/mol
Exact Mass527.11
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc2nonc12)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H14F5N7O2/c25-15-5-4-12(16(26)7-15)10-31-20-8-19(23(37)33-17-2-1-3-18-21(17)36-38-35-18)32-22(34-20)13-6-14(11-30-9-13)24(27,28)29/h1-9,11H,10H2,(H,33,37)(H,31,32,34)
InChIKeyZYQVZYVGZBZVSG-UHFFFAOYSA-N
XLogP5.24
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide (CID 71204076) is N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is O=C(Nc1cccc2nonc12)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is ZYQVZYVGZBZVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F5N7O2/c25-15-5-4-12(16(26)7-15)10-31-20-8-19(23(37)33-17-2-1-3-18-21(17)36-38-35-18)32-22(34-20)13-6-14(11-30-9-13)24(27,28)29/h1-9,11H,10H2,(H,33,37)(H,31,32,34).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide?
N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 527.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71204076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).