5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide

C25H25FN6O — CID 139392846

IUPAC5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cccc2[nH]c(-c3cncc(-c4ccc(F)c(C(N)=O)c4)c3N3CCC(C)(N)C3)nc12
InChIInChI=1S/C25H25FN6O/c1-14-4-3-5-20-21(14)31-24(30-20)18-12-29-11-17(22(18)32-9-8-25(2,28)13-32)15-6-7-19(26)16(10-15)23(27)33/h3-7,10-12H,8-9,13,28H2,1-2H3,(H2,27,33)(H,30,31)
InChIKeyCZZVZVSFMVVGFL-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.77
Rot. Bonds4

About 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide

5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 139392846) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID139392846
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cccc2[nH]c(-c3cncc(-c4ccc(F)c(C(N)=O)c4)c3N3CCC(C)(N)C3)nc12
InChIInChI=1S/C25H25FN6O/c1-14-4-3-5-20-21(14)31-24(30-20)18-12-29-11-17(22(18)32-9-8-25(2,28)13-32)15-6-7-19(26)16(10-15)23(27)33/h3-7,10-12H,8-9,13,28H2,1-2H3,(H2,27,33)(H,30,31)
InChIKeyCZZVZVSFMVVGFL-UHFFFAOYSA-N
XLogP3.77
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide (CID 139392846) is 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide is Cc1cccc2[nH]c(-c3cncc(-c4ccc(F)c(C(N)=O)c4)c3N3CCC(C)(N)C3)nc12.
What is the InChIKey of 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is CZZVZVSFMVVGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-14-4-3-5-20-21(14)31-24(30-20)18-12-29-11-17(22(18)32-9-8-25(2,28)13-32)15-6-7-19(26)16(10-15)23(27)33/h3-7,10-12H,8-9,13,28H2,1-2H3,(H2,27,33)(H,30,31).
What are the key properties of 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 444.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 139392846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).