N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide

C25H21F2N7O — CID 50924934

IUPACN-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide
SMILESCn1cc(-c2cnc(N)c(-c3nc4ccc(CCNC(=O)c5ccc(F)c(F)c5)cc4[nH]3)c2)cn1
InChIInChI=1S/C25H21F2N7O/c1-34-13-17(12-31-34)16-9-18(23(28)30-11-16)24-32-21-5-2-14(8-22(21)33-24)6-7-29-25(35)15-3-4-19(26)20(27)10-15/h2-5,8-13H,6-7H2,1H3,(H2,28,30)(H,29,35)(H,32,33)
InChIKeyDYFVIUZQKJJGKT-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.86
Rot. Bonds6

About N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide

N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide (PubChem CID 50924934) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide
PubChem CID50924934
Molecular FormulaC25H21F2N7O
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC NameN-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide
SMILESCn1cc(-c2cnc(N)c(-c3nc4ccc(CCNC(=O)c5ccc(F)c(F)c5)cc4[nH]3)c2)cn1
InChIInChI=1S/C25H21F2N7O/c1-34-13-17(12-31-34)16-9-18(23(28)30-11-16)24-32-21-5-2-14(8-22(21)33-24)6-7-29-25(35)15-3-4-19(26)20(27)10-15/h2-5,8-13H,6-7H2,1H3,(H2,28,30)(H,29,35)(H,32,33)
InChIKeyDYFVIUZQKJJGKT-UHFFFAOYSA-N
XLogP3.86
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide (CID 50924934) is N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide is Cn1cc(-c2cnc(N)c(-c3nc4ccc(CCNC(=O)c5ccc(F)c(F)c5)cc4[nH]3)c2)cn1.
What is the InChIKey of N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide?
The InChIKey is DYFVIUZQKJJGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O/c1-34-13-17(12-31-34)16-9-18(23(28)30-11-16)24-32-21-5-2-14(8-22(21)33-24)6-7-29-25(35)15-3-4-19(26)20(27)10-15/h2-5,8-13H,6-7H2,1H3,(H2,28,30)(H,29,35)(H,32,33).
What are the key properties of N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide?
N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide has a molecular weight of 473.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazol-5-yl]ethyl]-3,4-difluorobenzamide is sourced from PubChem (CID 50924934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).