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

C32H29F2N5O4 — CID 59848952

IUPACN-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C32H29F2N5O4/c33-32(34)42-28-11-10-23(17-29(28)43-32)37-30(40)25-8-4-5-9-26(25)36-18-22-12-14-35-27(16-22)31(41)38-24-13-15-39(20-24)19-21-6-2-1-3-7-21/h1-12,14,16-17,24,36H,13,15,18-20H2,(H,37,40)(H,38,41)
InChIKeyGZWWIEQPSMMTQQ-UHFFFAOYSA-N
MW585.61 g/mol
LogP5.27
Rot. Bonds9

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

N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (PubChem CID 59848952) has the molecular formula C32H29F2N5O4 and a molecular weight of 585.61 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
PubChem CID59848952
Molecular FormulaC32H29F2N5O4
Molecular Weight585.61 g/mol
Exact Mass585.22
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIInChI=1S/C32H29F2N5O4/c33-32(34)42-28-11-10-23(17-29(28)43-32)37-30(40)25-8-4-5-9-26(25)36-18-22-12-14-35-27(16-22)31(41)38-24-13-15-39(20-24)19-21-6-2-1-3-7-21/h1-12,14,16-17,24,36H,13,15,18-20H2,(H,37,40)(H,38,41)
InChIKeyGZWWIEQPSMMTQQ-UHFFFAOYSA-N
XLogP5.27
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 59848956
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
CID 59848967
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 59848950
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[2-(oxolan-2-ylmethylamino)-4-pyridinyl]methylamino]benzamide
CID 59848909
2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
CID 69253027
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
3-cyclopropyl-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 69342896
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate
CID 69248255
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-4-fluoroanilino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 59848899

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (CID 59848952) is N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)C1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The InChIKey is GZWWIEQPSMMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4/c33-32(34)42-28-11-10-23(17-29(28)43-32)37-30(40)25-8-4-5-9-26(25)36-18-22-12-14-35-27(16-22)31(41)38-24-13-15-39(20-24)19-21-6-2-1-3-7-21/h1-12,14,16-17,24,36H,13,15,18-20H2,(H,37,40)(H,38,41).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide has a molecular weight of 585.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 59848952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).