N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide

C19H18F2N4O2S — CID 146496350

IUPACN-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide
SMILESCn1c(C(=O)Nc2ccc(F)c(F)c2)c2cccnc2c1SNC1(C)COC1
InChIInChI=1S/C19H18F2N4O2S/c1-19(9-27-10-19)24-28-18-15-12(4-3-7-22-15)16(25(18)2)17(26)23-11-5-6-13(20)14(21)8-11/h3-8,24H,9-10H2,1-2H3,(H,23,26)
InChIKeyFFPWJWDZAHKEOV-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.49
Rot. Bonds5

About N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide

N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide (PubChem CID 146496350) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide
PubChem CID146496350
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC NameN-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide
SMILESCn1c(C(=O)Nc2ccc(F)c(F)c2)c2cccnc2c1SNC1(C)COC1
InChIInChI=1S/C19H18F2N4O2S/c1-19(9-27-10-19)24-28-18-15-12(4-3-7-22-15)16(25(18)2)17(26)23-11-5-6-13(20)14(21)8-11/h3-8,24H,9-10H2,1-2H3,(H,23,26)
InChIKeyFFPWJWDZAHKEOV-UHFFFAOYSA-N
XLogP3.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide (CID 146496350) is N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide is Cn1c(C(=O)Nc2ccc(F)c(F)c2)c2cccnc2c1SNC1(C)COC1.
What is the InChIKey of N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is FFPWJWDZAHKEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-19(9-27-10-19)24-28-18-15-12(4-3-7-22-15)16(25(18)2)17(26)23-11-5-6-13(20)14(21)8-11/h3-8,24H,9-10H2,1-2H3,(H,23,26).
What are the key properties of N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide?
N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-6-methyl-7-[(3-methyloxetan-3-yl)amino]sulfanylpyrrolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 146496350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).