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

C19H22ClFN4O3S — CID 139459025

IUPAC6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2cc(F)c(Cl)nc2N2C[C@@H](C)CC2(C)C)n1
InChIInChI=1S/C19H22ClFN4O3S/c1-11-9-19(3,4)25(10-11)17-13(8-14(21)16(20)23-17)18(26)24-29(27,28)15-7-5-6-12(2)22-15/h5-8,11H,9-10H2,1-4H3,(H,24,26)/t11-/m0/s1
InChIKeyBEPRIAPOATYVPJ-NSHDSACASA-N
MW440.93 g/mol
LogP3.32
Rot. Bonds4

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

6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 139459025) has the molecular formula C19H22ClFN4O3S and a molecular weight of 440.93 g/mol. Its IUPAC name is 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID139459025
Molecular FormulaC19H22ClFN4O3S
Molecular Weight440.93 g/mol
Exact Mass440.11
IUPAC Name6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2cc(F)c(Cl)nc2N2C[C@@H](C)CC2(C)C)n1
InChIInChI=1S/C19H22ClFN4O3S/c1-11-9-19(3,4)25(10-11)17-13(8-14(21)16(20)23-17)18(26)24-29(27,28)15-7-5-6-12(2)22-15/h5-8,11H,9-10H2,1-4H3,(H,24,26)/t11-/m0/s1
InChIKeyBEPRIAPOATYVPJ-NSHDSACASA-N
XLogP3.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 139459025) is 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2cc(F)c(Cl)nc2N2C[C@@H](C)CC2(C)C)n1.
What is the InChIKey of 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is BEPRIAPOATYVPJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H22ClFN4O3S/c1-11-9-19(3,4)25(10-11)17-13(8-14(21)16(20)23-17)18(26)24-29(27,28)15-7-5-6-12(2)22-15/h5-8,11H,9-10H2,1-4H3,(H,24,26)/t11-/m0/s1.
What are the key properties of 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-N-[(6-methyl-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139459025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).