2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine

C31H35F2N7O3S — CID 91329064

IUPAC2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C[N@+](C)(CCc1ccccc1)S(=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C31H35F2N7O3S/c1-20(22-10-12-25(32)13-11-22)35-30-24(16-26(33)31(37-30)36-28-17-27(38-39-28)23-8-9-23)18-34-29(41)19-40(2,44(42)43)15-14-21-6-4-3-5-7-21/h3-7,10-13,16-17,20,23H,8-9,14-15,18-19H2,1-2H3,(H4-,34,35,36,37,38,39,41,42,43)/t20?,40-/m0/s1
InChIKeyCHXHVGSSTIFWDB-NGRALGBDSA-N
MW623.73 g/mol
LogP4.98
Rot. Bonds14

About 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine

2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine (PubChem CID 91329064) has the molecular formula C31H35F2N7O3S and a molecular weight of 623.73 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine
PubChem CID91329064
Molecular FormulaC31H35F2N7O3S
Molecular Weight623.73 g/mol
Exact Mass623.25
IUPAC Name2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C[N@+](C)(CCc1ccccc1)S(=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C31H35F2N7O3S/c1-20(22-10-12-25(32)13-11-22)35-30-24(16-26(33)31(37-30)36-28-17-27(38-39-28)23-8-9-23)18-34-29(41)19-40(2,44(42)43)15-14-21-6-4-3-5-7-21/h3-7,10-13,16-17,20,23H,8-9,14-15,18-19H2,1-2H3,(H4-,34,35,36,37,38,39,41,42,43)/t20?,40-/m0/s1
InChIKeyCHXHVGSSTIFWDB-NGRALGBDSA-N
XLogP4.98
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine?
The IUPAC name of 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine (CID 91329064) is 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine?
The canonical SMILES for 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine is CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1CNC(=O)C[N@+](C)(CCc1ccccc1)S(=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine?
The InChIKey is CHXHVGSSTIFWDB-NGRALGBDSA-N. The full InChI is InChI=1S/C31H35F2N7O3S/c1-20(22-10-12-25(32)13-11-22)35-30-24(16-26(33)31(37-30)36-28-17-27(38-39-28)23-8-9-23)18-34-29(41)19-40(2,44(42)43)15-14-21-6-4-3-5-7-21/h3-7,10-13,16-17,20,23H,8-9,14-15,18-19H2,1-2H3,(H4-,34,35,36,37,38,39,41,42,43)/t20?,40-/m0/s1.
What are the key properties of 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine?
2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine has a molecular weight of 623.73 g/mol, XLogP of 4.98, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-fluoro-6-[1-(4-fluorophenyl)ethylamino]-5-[[[2-[(S)-methyl-(2-phenylethyl)-sulfinatoazaniumyl]acetyl]amino]methyl]pyridine is sourced from PubChem (CID 91329064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).