3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide

C26H27FN6O — CID 139392773

IUPAC3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(C)(N)C2)c1
InChIInChI=1S/C26H27FN6O/c1-26(28)10-11-33(15-26)23-18(16-6-4-7-17(12-16)25(34)32(2)3)13-29-14-19(23)24-30-21-9-5-8-20(27)22(21)31-24/h4-9,12-14H,10-11,15,28H2,1-3H3,(H,30,31)
InChIKeyXRKXSJSJOICDAY-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.06
Rot. Bonds4

About 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide

3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 139392773) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID139392773
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(C)(N)C2)c1
InChIInChI=1S/C26H27FN6O/c1-26(28)10-11-33(15-26)23-18(16-6-4-7-17(12-16)25(34)32(2)3)13-29-14-19(23)24-30-21-9-5-8-20(27)22(21)31-24/h4-9,12-14H,10-11,15,28H2,1-3H3,(H,30,31)
InChIKeyXRKXSJSJOICDAY-UHFFFAOYSA-N
XLogP4.06
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-(1H-indol-5-yl)-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392696
(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine
CID 139392551
5-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]-2-fluorobenzamide
CID 139392846
5-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)-3-pyridinyl]-2-fluorobenzonitrile
CID 139392634
4-[4-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 139392679
4-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 139392695
1-[3-(2,3-dihydro-1-benzofuran-6-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392789
3-[4-(3-amino-4-fluoropyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]benzonitrile
CID 139392805
3-(1H-benzimidazol-2-yl)-N,N-dimethylbenzamide
CID 168555256
3-(4-fluoro-1H-benzimidazol-2-yl)-2-methylphenol
CID 82829916
N,N-dimethyl-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridin-2-yl]benzamide
CID 162650023
3-(2-fluoro-4-hydroxyphenyl)-N,N-dimethylbenzamide
CID 53219633

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide (CID 139392773) is 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CCC(C)(N)C2)c1.
What is the InChIKey of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is XRKXSJSJOICDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-26(28)10-11-33(15-26)23-18(16-6-4-7-17(12-16)25(34)32(2)3)13-29-14-19(23)24-30-21-9-5-8-20(27)22(21)31-24/h4-9,12-14H,10-11,15,28H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide?
3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-3-methylpyrrolidin-1-yl)-5-(4-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 139392773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).