4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide

C26H22F2N6O4 — CID 59849003

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C26H22F2N6O4/c27-26(28)37-22-6-5-17(12-23(22)38-26)34-24(35)19-3-1-2-4-20(19)32-13-16-7-9-30-21(11-16)25(36)31-10-8-18-14-29-15-33-18/h1-7,9,11-12,14-15,32H,8,10,13H2,(H,29,33)(H,31,36)(H,34,35)
InChIKeyFBEUIJQSQGTOMI-UHFFFAOYSA-N
MW520.50 g/mol
LogP3.96
Rot. Bonds9

About 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide (PubChem CID 59849003) has the molecular formula C26H22F2N6O4 and a molecular weight of 520.50 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide
PubChem CID59849003
Molecular FormulaC26H22F2N6O4
Molecular Weight520.50 g/mol
Exact Mass520.17
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C26H22F2N6O4/c27-26(28)37-22-6-5-17(12-23(22)38-26)34-24(35)19-3-1-2-4-20(19)32-13-16-7-9-30-21(11-16)25(36)31-10-8-18-14-29-15-33-18/h1-7,9,11-12,14-15,32H,8,10,13H2,(H,29,33)(H,31,36)(H,34,35)
InChIKeyFBEUIJQSQGTOMI-UHFFFAOYSA-N
XLogP3.96
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
N-methyl-4-[(2-{[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040857
N-methyl-4-[(2-{methyl[2-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040937
N-methyl-4-[(2-{[3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041119
2-((2-aminopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442395
2-((2-acetamidopyridin-4-yl)methylamino)-N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)benzamide
CID 44442396
4-((5-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)thiazol-4-ylamino)methyl)-N-methylpicolinamide
CID 11561411
1-(4-((2-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)pyridin-2-yl)-3-methylurea
CID 11583341
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-ethylpicolinamide
CID 11604883
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-(2-methoxyethyl)picolinamide
CID 11605467
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-cyclopropylpicolinamide
CID 11634109
N-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-2-((2-(methylamino)pyrimidin-4-yl)methylamino)benzamide
CID 11697289

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide (CID 59849003) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide is O=C(NCCc1cnc[nH]1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide?
The InChIKey is FBEUIJQSQGTOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4/c27-26(28)37-22-6-5-17(12-23(22)38-26)34-24(35)19-3-1-2-4-20(19)32-13-16-7-9-30-21(11-16)25(36)31-10-8-18-14-29-15-33-18/h1-7,9,11-12,14-15,32H,8,10,13H2,(H,29,33)(H,31,36)(H,34,35).
What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 520.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 59849003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).