2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde

C18H20FN5O3S — CID 164573557

IUPAC2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde
SMILESC=O.Cc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C17H18FN5O2S.CH2O/c1-10-6-12-16(20-21-17(12)18)13(7-10)26-23(3)9-14(24)19-11-4-5-22(2)15(25)8-11;1-2/h4-8H,9H2,1-3H3,(H,19,24)(H,20,21);1H2
InChIKeyNCOKUXXQCQCOLF-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.10
Rot. Bonds5

About 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde

2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde (PubChem CID 164573557) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde.

Molecular Properties

Compound Name2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde
PubChem CID164573557
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC Name2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde
SMILESC=O.Cc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1
InChIInChI=1S/C17H18FN5O2S.CH2O/c1-10-6-12-16(20-21-17(12)18)13(7-10)26-23(3)9-14(24)19-11-4-5-22(2)15(25)8-11;1-2/h4-8H,9H2,1-3H3,(H,19,24)(H,20,21);1H2
InChIKeyNCOKUXXQCQCOLF-UHFFFAOYSA-N
XLogP2.10
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde?
The IUPAC name of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde (CID 164573557) is 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde.
What is the SMILES notation for 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde?
The canonical SMILES for 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde is C=O.Cc1cc(SN(C)CC(=O)Nc2ccn(C)c(=O)c2)c2n[nH]c(F)c2c1.
What is the InChIKey of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde?
The InChIKey is NCOKUXXQCQCOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S.CH2O/c1-10-6-12-16(20-21-17(12)18)13(7-10)26-23(3)9-14(24)19-11-4-5-22(2)15(25)8-11;1-2/h4-8H,9H2,1-3H3,(H,19,24)(H,20,21);1H2.
What are the key properties of 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde?
2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde has a molecular weight of 405.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methyl-2H-indazol-7-yl)sulfanyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide;formaldehyde is sourced from PubChem (CID 164573557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).