2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide

C19H17F2N5O3 — CID 167814920

IUPAC2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide
SMILESCC(C)n1ncc2cc(/C=C/C(=O)Nc3cc(C(N)=O)c(F)cc3F)c(=O)[nH]c21
InChIInChI=1S/C19H17F2N5O3/c1-9(2)26-18-11(8-23-26)5-10(19(29)25-18)3-4-16(27)24-15-6-12(17(22)28)13(20)7-14(15)21/h3-9H,1-2H3,(H2,22,28)(H,24,27)(H,25,29)/b4-3+
InChIKeyOXGCBWIMCYYAFC-ONEGZZNKSA-N
MW401.37 g/mol
LogP2.33
Rot. Bonds5

About 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide

2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide (PubChem CID 167814920) has the molecular formula C19H17F2N5O3 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide
PubChem CID167814920
Molecular FormulaC19H17F2N5O3
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC Name2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide
SMILESCC(C)n1ncc2cc(/C=C/C(=O)Nc3cc(C(N)=O)c(F)cc3F)c(=O)[nH]c21
InChIInChI=1S/C19H17F2N5O3/c1-9(2)26-18-11(8-23-26)5-10(19(29)25-18)3-4-16(27)24-15-6-12(17(22)28)13(20)7-14(15)21/h3-9H,1-2H3,(H2,22,28)(H,24,27)(H,25,29)/b4-3+
InChIKeyOXGCBWIMCYYAFC-ONEGZZNKSA-N
XLogP2.33
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide with MolForge

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Related Compounds

(Z)-N-(4-fluorophenyl)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 136696061
3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)-N-propan-2-ylprop-2-enamide
CID 154770693
(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 154864157
5-(but-2-enoylamino)-2,4-difluorobenzamide
CID 78952252
(E)-N-(2-fluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110420245
(E)-N-(2,4-difluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110426751
(E)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 136842400
5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
CID 56570425
5-[[(E)-3-(9-ethylcarbazol-3-yl)prop-2-enoyl]amino]-2,4-difluorobenzamide
CID 56570320
5-[(2-aminoacetyl)amino]-2,4-difluorobenzamide
CID 43699282
(E)-N-(3,4-difluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110428944
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide (CID 167814920) is 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide is CC(C)n1ncc2cc(/C=C/C(=O)Nc3cc(C(N)=O)c(F)cc3F)c(=O)[nH]c21.
What is the InChIKey of 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide?
The InChIKey is OXGCBWIMCYYAFC-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H17F2N5O3/c1-9(2)26-18-11(8-23-26)5-10(19(29)25-18)3-4-16(27)24-15-6-12(17(22)28)13(20)7-14(15)21/h3-9H,1-2H3,(H2,22,28)(H,24,27)(H,25,29)/b4-3+.
What are the key properties of 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide?
2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide has a molecular weight of 401.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[(E)-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 167814920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).