2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide

C18H14ClF3N4O3 — CID 168825165

IUPAC2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
SMILESC=C(Cl)C(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12
InChIInChI=1S/C18H14ClF3N4O3/c1-10(19)17(28)24-8-14-15-11(9-27)6-7-23-16(15)26(25-14)12-2-4-13(5-3-12)29-18(20,21)22/h2-7,27H,1,8-9H2,(H,24,28)
InChIKeyOVIHDIFRRBKOFL-UHFFFAOYSA-N
MW426.78 g/mol
LogP3.18
Rot. Bonds6

About 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide

2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide (PubChem CID 168825165) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
PubChem CID168825165
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
SMILESC=C(Cl)C(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12
InChIInChI=1S/C18H14ClF3N4O3/c1-10(19)17(28)24-8-14-15-11(9-27)6-7-23-16(15)26(25-14)12-2-4-13(5-3-12)29-18(20,21)22/h2-7,27H,1,8-9H2,(H,24,28)
InChIKeyOVIHDIFRRBKOFL-UHFFFAOYSA-N
XLogP3.18
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
CID 168824851
tert-butyl N-[[4-[(3-hydroxyazetidin-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825156
tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825129
N-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168906350
tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168824819
1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
CID 168825136
N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
CID 168824855
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
CID 175593284
[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid
CID 174049424
4-chloro-3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 122442807
[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
CID 175593493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide?
The IUPAC name of 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide (CID 168825165) is 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide is C=C(Cl)C(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(CO)c12.
What is the InChIKey of 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide?
The InChIKey is OVIHDIFRRBKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c1-10(19)17(28)24-8-14-15-11(9-27)6-7-23-16(15)26(25-14)12-2-4-13(5-3-12)29-18(20,21)22/h2-7,27H,1,8-9H2,(H,24,28).
What are the key properties of 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide?
2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide has a molecular weight of 426.78 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168825165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).