N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C24H25ClFN5O3S — CID 130203103

IUPACN-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3cc(F)ccc3Cl)n2)C(C)(C)C1
InChIInChI=1S/C24H25ClFN5O3S/c1-15-13-24(2,3)31(14-15)22-17(6-5-11-27-22)23(32)30-35(33,34)21-8-4-7-20(29-21)28-19-12-16(26)9-10-18(19)25/h4-12,15H,13-14H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyOVTUGISFYPEFAD-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.76
Rot. Bonds6

About N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 130203103) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID130203103
Molecular FormulaC24H25ClFN5O3S
Molecular Weight518.01 g/mol
Exact Mass517.14
IUPAC NameN-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3cc(F)ccc3Cl)n2)C(C)(C)C1
InChIInChI=1S/C24H25ClFN5O3S/c1-15-13-24(2,3)31(14-15)22-17(6-5-11-27-22)23(32)30-35(33,34)21-8-4-7-20(29-21)28-19-12-16(26)9-10-18(19)25/h4-12,15H,13-14H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyOVTUGISFYPEFAD-UHFFFAOYSA-N
XLogP4.76
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 130203103) is N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3cc(F)ccc3Cl)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is OVTUGISFYPEFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-15-13-24(2,3)31(14-15)22-17(6-5-11-27-22)23(32)30-35(33,34)21-8-4-7-20(29-21)28-19-12-16(26)9-10-18(19)25/h4-12,15H,13-14H2,1-3H3,(H,28,29)(H,30,32).
What are the key properties of N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-chloro-5-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 130203103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).