5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

C23H18F5N7O — CID 71245265

IUPAC5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)cc(F)c2F)n1)C(F)(F)F
InChIInChI=1S/C23H18F5N7O/c1-12(23(26,27)28)35-11-30-33-21(35)17-3-2-4-19(31-17)32-22(36)15-7-14(8-16(24)20(15)25)34-9-18(29-10-34)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,31,32,36)/t12-/m0/s1
InChIKeyHWWCTWRZLCXVJD-LBPRGKRZSA-N
MW503.44 g/mol
LogP5.06
Rot. Bonds6

About 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 71245265) has the molecular formula C23H18F5N7O and a molecular weight of 503.44 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID71245265
Molecular FormulaC23H18F5N7O
Molecular Weight503.44 g/mol
Exact Mass503.15
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESC[C@H](n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)cc(F)c2F)n1)C(F)(F)F
InChIInChI=1S/C23H18F5N7O/c1-12(23(26,27)28)35-11-30-33-21(35)17-3-2-4-19(31-17)32-22(36)15-7-14(8-16(24)20(15)25)34-9-18(29-10-34)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,31,32,36)/t12-/m0/s1
InChIKeyHWWCTWRZLCXVJD-LBPRGKRZSA-N
XLogP5.06
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (CID 71245265) is 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is C[C@H](n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)cc(F)c2F)n1)C(F)(F)F.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is HWWCTWRZLCXVJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F5N7O/c1-12(23(26,27)28)35-11-30-33-21(35)17-3-2-4-19(31-17)32-22(36)15-7-14(8-16(24)20(15)25)34-9-18(29-10-34)13-5-6-13/h2-4,7-13H,5-6H2,1H3,(H,31,32,36)/t12-/m0/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 503.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 71245265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).