4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C17H18FN5O3 — CID 143922222

IUPAC4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOC[C@H](C)O)cnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C17H18FN5O3/c1-9-3-4-14(13(18)5-9)21-15-11-7-20-22-16(11)19-6-12(15)17(25)23-26-8-10(2)24/h3-7,10,24H,8H2,1-2H3,(H,23,25)(H2,19,20,21,22)/t10-/m0/s1
InChIKeyCVVIGHCAFVSBNT-JTQLQIEISA-N
MW359.36 g/mol
LogP2.19
Rot. Bonds6

About 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 143922222) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID143922222
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC Name4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOC[C@H](C)O)cnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C17H18FN5O3/c1-9-3-4-14(13(18)5-9)21-15-11-7-20-22-16(11)19-6-12(15)17(25)23-26-8-10(2)24/h3-7,10,24H,8H2,1-2H3,(H,23,25)(H2,19,20,21,22)/t10-/m0/s1
InChIKeyCVVIGHCAFVSBNT-JTQLQIEISA-N
XLogP2.19
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44603081
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)furo[3,2-c]pyridine-2-carboxamide
CID 143636209
5-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]imidazo[1,5-a]pyrazine-6-carboxamide
CID 129073413
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
CID 123631940
2-fluoro-4-methyl-N-(2-methylpropoxy)benzamide
CID 115409670
N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476290
8-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 143826385
5-acetyl-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrrole-3-carboxamide;ethane
CID 143666998
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 144761820
2-bromo-5-(2-fluoro-4-methylanilino)-N-propoxypyridine-4-carboxamide
CID 143220419

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 143922222) is 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1ccc(Nc2c(C(=O)NOC[C@H](C)O)cnc3[nH]ncc23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is CVVIGHCAFVSBNT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN5O3/c1-9-3-4-14(13(18)5-9)21-15-11-7-20-22-16(11)19-6-12(15)17(25)23-26-8-10(2)24/h3-7,10,24H,8H2,1-2H3,(H,23,25)(H2,19,20,21,22)/t10-/m0/s1.
What are the key properties of 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-N-[(2S)-2-hydroxypropoxy]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 143922222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).