N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide

C16H13F2N5O3 — CID 118117059

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide
SMILESCN(C)c1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIInChI=1S/C16H13F2N5O3/c1-23(2)13-5-8(3-4-19-13)14(24)22-15-20-9-6-11-12(7-10(9)21-15)26-16(17,18)25-11/h3-7H,1-2H3,(H2,20,21,22,24)
InChIKeyVCOIFZFTTRCGTJ-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.60
Rot. Bonds3

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide (PubChem CID 118117059) has the molecular formula C16H13F2N5O3 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide
PubChem CID118117059
Molecular FormulaC16H13F2N5O3
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide
SMILESCN(C)c1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIInChI=1S/C16H13F2N5O3/c1-23(2)13-5-8(3-4-19-13)14(24)22-15-20-9-6-11-12(7-10(9)21-15)26-16(17,18)25-11/h3-7H,1-2H3,(H2,20,21,22,24)
InChIKeyVCOIFZFTTRCGTJ-UHFFFAOYSA-N
XLogP2.60
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide (CID 118117059) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide is CN(C)c1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide?
The InChIKey is VCOIFZFTTRCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O3/c1-23(2)13-5-8(3-4-19-13)14(24)22-15-20-9-6-11-12(7-10(9)21-15)26-16(17,18)25-11/h3-7H,1-2H3,(H2,20,21,22,24).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide has a molecular weight of 361.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 118117059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).