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

C25H35FN6O3S — CID 121253317

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(N3C[C@@H](C)CC3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)cc2F)C(C)(C)C1
InChIInChI=1S/C25H35FN6O3S/c1-15-11-24(3,4)31(13-15)21-17(23(33)30-36(34,35)20-9-7-8-19(27)28-20)10-18(26)22(29-21)32-14-16(2)12-25(32,5)6/h7-10,15-16H,11-14H2,1-6H3,(H2,27,28)(H,30,33)/t15-,16-/m0/s1
InChIKeyZKRIHRFPHFKQIA-HOTGVXAUSA-N
MW518.66 g/mol
LogP3.57
Rot. Bonds5

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

N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121253317) has the molecular formula C25H35FN6O3S and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121253317
Molecular FormulaC25H35FN6O3S
Molecular Weight518.66 g/mol
Exact Mass518.25
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(N3C[C@@H](C)CC3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)cc2F)C(C)(C)C1
InChIInChI=1S/C25H35FN6O3S/c1-15-11-24(3,4)31(13-15)21-17(23(33)30-36(34,35)20-9-7-8-19(27)28-20)10-18(26)22(29-21)32-14-16(2)12-25(32,5)6/h7-10,15-16H,11-14H2,1-6H3,(H2,27,28)(H,30,33)/t15-,16-/m0/s1
InChIKeyZKRIHRFPHFKQIA-HOTGVXAUSA-N
XLogP3.57
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.57
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]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121253317) is N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(N3C[C@@H](C)CC3(C)C)c(C(=O)NS(=O)(=O)c3cccc(N)n3)cc2F)C(C)(C)C1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZKRIHRFPHFKQIA-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H35FN6O3S/c1-15-11-24(3,4)31(13-15)21-17(23(33)30-36(34,35)20-9-7-8-19(27)28-20)10-18(26)22(29-21)32-14-16(2)12-25(32,5)6/h7-10,15-16H,11-14H2,1-6H3,(H2,27,28)(H,30,33)/t15-,16-/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 3.57, 5 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]-5-fluoro-2,6-bis[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121253317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).