6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide

C26H32FN5O4S — CID 155084132

IUPAC6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(O)NS(=O)(=O)c3cccc(N)n3)c(N3CC[C@H](C)C3)n2)c1
InChIInChI=1S/C26H32FN5O4S/c1-16(2)15-36-20-12-18(11-19(27)13-20)22-8-7-21(25(29-22)32-10-9-17(3)14-32)26(33)31-37(34,35)24-6-4-5-23(28)30-24/h4-8,11-13,16-17,26,31,33H,9-10,14-15H2,1-3H3,(H2,28,30)/t17-,26?/m0/s1
InChIKeyDBNUYIAEOMJPOP-WFFHQLTOSA-N
MW529.64 g/mol
LogP3.72
Rot. Bonds9

About 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide

6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide (PubChem CID 155084132) has the molecular formula C26H32FN5O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide
PubChem CID155084132
Molecular FormulaC26H32FN5O4S
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Name6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(O)NS(=O)(=O)c3cccc(N)n3)c(N3CC[C@H](C)C3)n2)c1
InChIInChI=1S/C26H32FN5O4S/c1-16(2)15-36-20-12-18(11-19(27)13-20)22-8-7-21(25(29-22)32-10-9-17(3)14-32)26(33)31-37(34,35)24-6-4-5-23(28)30-24/h4-8,11-13,16-17,26,31,33H,9-10,14-15H2,1-3H3,(H2,28,30)/t17-,26?/m0/s1
InChIKeyDBNUYIAEOMJPOP-WFFHQLTOSA-N
XLogP3.72
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide?
The IUPAC name of 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide (CID 155084132) is 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide is CC(C)COc1cc(F)cc(-c2ccc(C(O)NS(=O)(=O)c3cccc(N)n3)c(N3CC[C@H](C)C3)n2)c1.
What is the InChIKey of 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide?
The InChIKey is DBNUYIAEOMJPOP-WFFHQLTOSA-N. The full InChI is InChI=1S/C26H32FN5O4S/c1-16(2)15-36-20-12-18(11-19(27)13-20)22-8-7-21(25(29-22)32-10-9-17(3)14-32)26(33)31-37(34,35)24-6-4-5-23(28)30-24/h4-8,11-13,16-17,26,31,33H,9-10,14-15H2,1-3H3,(H2,28,30)/t17-,26?/m0/s1.
What are the key properties of 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide?
6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide has a molecular weight of 529.64 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(3S)-3-methylpyrrolidin-1-yl]-3-pyridinyl]-hydroxymethyl]pyridine-2-sulfonamide is sourced from PubChem (CID 155084132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).