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

C27H24F2N6O4 — CID 59848996

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C27H24F2N6O4/c28-27(29)38-23-7-6-19(15-24(23)39-27)34-25(36)20-4-1-2-5-21(20)33-16-18-8-10-31-22(14-18)26(37)32-9-3-12-35-13-11-30-17-35/h1-2,4-8,10-11,13-15,17,33H,3,9,12,16H2,(H,32,37)(H,34,36)
InChIKeyREGDQQRPTXVUTA-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.28
Rot. Bonds10

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

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide (PubChem CID 59848996) has the molecular formula C27H24F2N6O4 and a molecular weight of 534.52 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
PubChem CID59848996
Molecular FormulaC27H24F2N6O4
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C27H24F2N6O4/c28-27(29)38-23-7-6-19(15-24(23)39-27)34-25(36)20-4-1-2-5-21(20)33-16-18-8-10-31-22(14-18)26(37)32-9-3-12-35-13-11-30-17-35/h1-2,4-8,10-11,13-15,17,33H,3,9,12,16H2,(H,32,37)(H,34,36)
InChIKeyREGDQQRPTXVUTA-UHFFFAOYSA-N
XLogP4.28
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide (CID 59848996) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide is O=C(NCCCn1ccnc1)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-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
The InChIKey is REGDQQRPTXVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O4/c28-27(29)38-23-7-6-19(15-24(23)39-27)34-25(36)20-4-1-2-5-21(20)33-16-18-8-10-31-22(14-18)26(37)32-9-3-12-35-13-11-30-17-35/h1-2,4-8,10-11,13-15,17,33H,3,9,12,16H2,(H,32,37)(H,34,36).
What are the key properties of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 59848996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).