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

C28H29F2N5O4 — CID 59848956

IUPAC4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C28H29F2N5O4/c29-28(30)38-24-9-8-20(17-25(24)39-28)34-26(36)21-6-1-2-7-22(21)33-18-19-10-12-31-23(16-19)27(37)32-11-5-15-35-13-3-4-14-35/h1-2,6-10,12,16-17,33H,3-5,11,13-15,18H2,(H,32,37)(H,34,36)
InChIKeyICYPIOVXFQIOLG-UHFFFAOYSA-N
MW537.57 g/mol
LogP4.48
Rot. Bonds10

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

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide (PubChem CID 59848956) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
PubChem CID59848956
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC Name4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C28H29F2N5O4/c29-28(30)38-24-9-8-20(17-25(24)39-28)34-26(36)21-6-1-2-7-22(21)33-18-19-10-12-31-23(16-19)27(37)32-11-5-15-35-13-3-4-14-35/h1-2,6-10,12,16-17,33H,3-5,11,13-15,18H2,(H,32,37)(H,34,36)
InChIKeyICYPIOVXFQIOLG-UHFFFAOYSA-N
XLogP4.48
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide (CID 59848956) is 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-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-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide is O=C(NCCCN1CCCC1)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-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide?
The InChIKey is ICYPIOVXFQIOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c29-28(30)38-24-9-8-20(17-25(24)39-28)34-26(36)21-6-1-2-7-22(21)33-18-19-10-12-31-23(16-19)27(37)32-11-5-15-35-13-3-4-14-35/h1-2,6-10,12,16-17,33H,3-5,11,13-15,18H2,(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-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide?
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 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-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 59848956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).