(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate

C25H32N6O5S — CID 139459010

IUPAC(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCC(C)COc1ccn(-c2ccc(C(=O)OS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)n1
InChIInChI=1S/C25H32N6O5S/c1-16(2)15-35-21-11-12-31(29-21)20-10-9-18(23(28-20)30-14-17(3)13-25(30,4)5)24(32)36-37(33,34)22-8-6-7-19(26)27-22/h6-12,16-17H,13-15H2,1-5H3,(H2,26,27)/t17-/m0/s1
InChIKeyNGVTZGZCGWADKW-KRWDZBQOSA-N
MW528.64 g/mol
LogP3.45
Rot. Bonds8

About (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate

(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 139459010) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID139459010
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCC(C)COc1ccn(-c2ccc(C(=O)OS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)n1
InChIInChI=1S/C25H32N6O5S/c1-16(2)15-35-21-11-12-31(29-21)20-10-9-18(23(28-20)30-14-17(3)13-25(30,4)5)24(32)36-37(33,34)22-8-6-7-19(26)27-22/h6-12,16-17H,13-15H2,1-5H3,(H2,26,27)/t17-/m0/s1
InChIKeyNGVTZGZCGWADKW-KRWDZBQOSA-N
XLogP3.45
TPSA142.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate (CID 139459010) is (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate is CC(C)COc1ccn(-c2ccc(C(=O)OS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)n1.
What is the InChIKey of (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is NGVTZGZCGWADKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-16(2)15-35-21-11-12-31(29-21)20-10-9-18(23(28-20)30-14-17(3)13-25(30,4)5)24(32)36-37(33,34)22-8-6-7-19(26)27-22/h6-12,16-17H,13-15H2,1-5H3,(H2,26,27)/t17-/m0/s1.
What are the key properties of (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate?
(6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 528.64 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-pyridinyl)sulfonyl 6-[3-(2-methylpropoxy)pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 139459010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).