1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H26F2N6O3 — CID 175458967

IUPAC1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OCC)nc(OCC)c3F)c3c(N)ncc(C)c32)C1
InChIInChI=1S/C25H26F2N6O3/c1-5-18(34)32-11-10-15(13-32)33-22-14(4)12-29-23(28)19(22)17(31-33)9-8-16-20(26)24(35-6-2)30-25(21(16)27)36-7-3/h5,12,15H,1,6-7,10-11,13H2,2-4H3,(H2,28,29)
InChIKeyQOUFJAJFGOECDI-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.15
Rot. Bonds6

About 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175458967) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175458967
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OCC)nc(OCC)c3F)c3c(N)ncc(C)c32)C1
InChIInChI=1S/C25H26F2N6O3/c1-5-18(34)32-11-10-15(13-32)33-22-14(4)12-29-23(28)19(22)17(31-33)9-8-16-20(26)24(35-6-2)30-25(21(16)27)36-7-3/h5,12,15H,1,6-7,10-11,13H2,2-4H3,(H2,28,29)
InChIKeyQOUFJAJFGOECDI-UHFFFAOYSA-N
XLogP3.15
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[3-[7-acetyl-4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175458863
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089469
1-[3-[4-amino-3-[2-(3-fluoro-2-methoxy-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459079
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-methoxypyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089274
1-[(3S)-3-[4-amino-3-[2-(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)ethynyl]-7-(oxan-4-ylmethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089484
4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-N-ethyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carboxamide
CID 175458758
1-[3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(methylaminomethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459241
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089198
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(morpholine-4-carbonyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089199
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1,3-oxazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089325
1-[3-[4-amino-7-chloro-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459206
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175458967) is 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C#Cc3c(F)c(OCC)nc(OCC)c3F)c3c(N)ncc(C)c32)C1.
What is the InChIKey of 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QOUFJAJFGOECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-5-18(34)32-11-10-15(13-32)33-22-14(4)12-29-23(28)19(22)17(31-33)9-8-16-20(26)24(35-6-2)30-25(21(16)27)36-7-3/h5,12,15H,1,6-7,10-11,13H2,2-4H3,(H2,28,29).
What are the key properties of 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 496.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-[2-(2,6-diethoxy-3,5-difluoro-4-pyridinyl)ethynyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175458967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).