N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide

C24H19F2N5O3 — CID 143254652

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)[nH]c2c1)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C24H19F2N5O3/c25-24(26)33-19-7-3-14(11-20(19)34-24)22-29-17-6-5-16(12-18(17)30-22)28-23(32)15-4-8-21(27-13-15)31-9-1-2-10-31/h3-8,11-13H,1-2,9-10H2,(H,28,32)(H,29,30)
InChIKeyIYRWAMKMESWHRS-UHFFFAOYSA-N
MW463.44 g/mol
LogP4.80
Rot. Bonds4

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 143254652) has the molecular formula C24H19F2N5O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
PubChem CID143254652
Molecular FormulaC24H19F2N5O3
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)[nH]c2c1)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C24H19F2N5O3/c25-24(26)33-19-7-3-14(11-20(19)34-24)22-29-17-6-5-16(12-18(17)30-22)28-23(32)15-4-8-21(27-13-15)31-9-1-2-10-31/h3-8,11-13H,1-2,9-10H2,(H,28,32)(H,29,30)
InChIKeyIYRWAMKMESWHRS-UHFFFAOYSA-N
XLogP4.80
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 24769779
2-((2-(2-(1H-imidazol-5-yl)ethylamino)pyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442409
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide
CID 118117059
2-[[7-(1,3-Benzodioxol-5-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide
CID 137661995
1-[4-(1,3-benzodioxol-5-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688899
1-[4-(3,4-dimethoxyphenyl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688950
1-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168289088
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-propylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 662656
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-butylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1912468
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-chloro-2-[(1H-imidazol-4-ylmethyl)-amino]-nicotinamide
CID 44403513

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide (CID 143254652) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide is O=C(Nc1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)[nH]c2c1)c1ccc(N2CCCC2)nc1.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The InChIKey is IYRWAMKMESWHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3/c25-24(26)33-19-7-3-14(11-20(19)34-24)22-29-17-6-5-16(12-18(17)30-22)28-23(32)15-4-8-21(27-13-15)31-9-1-2-10-31/h3-8,11-13H,1-2,9-10H2,(H,28,32)(H,29,30).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3H-benzimidazol-5-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 143254652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).