6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C18H24BrN5O3S — CID 138682435

IUPAC6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(Br)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C18H24BrN5O3S/c1-11-8-18(3,4)24(9-11)16-13(6-7-15(19)20-16)17(25)22-28(26,27)14-10-23(5)21-12(14)2/h6-7,10-11H,8-9H2,1-5H3,(H,22,25)/t11-/m0/s1
InChIKeyXTDNPRJQAYOETC-NSHDSACASA-N
MW470.39 g/mol
LogP2.63
Rot. Bonds4

About 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 138682435) has the molecular formula C18H24BrN5O3S and a molecular weight of 470.39 g/mol. Its IUPAC name is 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID138682435
Molecular FormulaC18H24BrN5O3S
Molecular Weight470.39 g/mol
Exact Mass469.08
IUPAC Name6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(Br)nc1N1C[C@@H](C)CC1(C)C
InChIInChI=1S/C18H24BrN5O3S/c1-11-8-18(3,4)24(9-11)16-13(6-7-15(19)20-16)17(25)22-28(26,27)14-10-23(5)21-12(14)2/h6-7,10-11H,8-9H2,1-5H3,(H,22,25)/t11-/m0/s1
InChIKeyXTDNPRJQAYOETC-NSHDSACASA-N
XLogP2.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 138682435) is 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(Br)nc1N1C[C@@H](C)CC1(C)C.
What is the InChIKey of 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is XTDNPRJQAYOETC-NSHDSACASA-N. The full InChI is InChI=1S/C18H24BrN5O3S/c1-11-8-18(3,4)24(9-11)16-13(6-7-15(19)20-16)17(25)22-28(26,27)14-10-23(5)21-12(14)2/h6-7,10-11H,8-9H2,1-5H3,(H,22,25)/t11-/m0/s1.
What are the key properties of 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 470.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138682435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).