N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H37FN6O3S — CID 131990024

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCCN(c1nc(N2C[C@@H](C)CC2(C)C)c(C(=O)NS(=O)(=O)c2cccc(N)n2)cc1F)C(C)(C)C
InChIInChI=1S/C25H37FN6O3S/c1-8-12-31(24(3,4)5)22-18(26)13-17(21(29-22)32-15-16(2)14-25(32,6)7)23(33)30-36(34,35)20-11-9-10-19(27)28-20/h9-11,13,16H,8,12,14-15H2,1-7H3,(H2,27,28)(H,30,33)/t16-/m0/s1
InChIKeyGLVLKNRJHFRNRP-INIZCTEOSA-N
MW520.68 g/mol
LogP3.96
Rot. Bonds7

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 131990024) has the molecular formula C25H37FN6O3S and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID131990024
Molecular FormulaC25H37FN6O3S
Molecular Weight520.68 g/mol
Exact Mass520.26
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCCN(c1nc(N2C[C@@H](C)CC2(C)C)c(C(=O)NS(=O)(=O)c2cccc(N)n2)cc1F)C(C)(C)C
InChIInChI=1S/C25H37FN6O3S/c1-8-12-31(24(3,4)5)22-18(26)13-17(21(29-22)32-15-16(2)14-25(32,6)7)23(33)30-36(34,35)20-11-9-10-19(27)28-20/h9-11,13,16H,8,12,14-15H2,1-7H3,(H2,27,28)(H,30,33)/t16-/m0/s1
InChIKeyGLVLKNRJHFRNRP-INIZCTEOSA-N
XLogP3.96
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 131990024) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCCN(c1nc(N2C[C@@H](C)CC2(C)C)c(C(=O)NS(=O)(=O)c2cccc(N)n2)cc1F)C(C)(C)C.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GLVLKNRJHFRNRP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H37FN6O3S/c1-8-12-31(24(3,4)5)22-18(26)13-17(21(29-22)32-15-16(2)14-25(32,6)7)23(33)30-36(34,35)20-11-9-10-19(27)28-20/h9-11,13,16H,8,12,14-15H2,1-7H3,(H2,27,28)(H,30,33)/t16-/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 520.68 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[tert-butyl(propyl)amino]-5-fluoro-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 131990024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).