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

C24H23F2N5O3 — CID 169089469

IUPAC1-[(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
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C)c32)C1
InChIInChI=1S/C24H23F2N5O3/c1-5-19(32)30-9-8-14(12-30)31-23-13(2)11-28-24(27)20(23)16(29-31)7-6-15-21(25)17(33-3)10-18(34-4)22(15)26/h5,10-11,14H,1,8-9,12H2,2-4H3,(H2,27,28)/t14-/m0/s1
InChIKeyYSIKGTQDMPSZTF-AWEZNQCLSA-N
MW467.48 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 169089469) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID169089469
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name1-[(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
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C)c32)C1
InChIInChI=1S/C24H23F2N5O3/c1-5-19(32)30-9-8-14(12-30)31-23-13(2)11-28-24(27)20(23)16(29-31)7-6-15-21(25)17(33-3)10-18(34-4)22(15)26/h5,10-11,14H,1,8-9,12H2,2-4H3,(H2,27,28)/t14-/m0/s1
InChIKeyYSIKGTQDMPSZTF-AWEZNQCLSA-N
XLogP2.98
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
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-[(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-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-[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
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
3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(hydroxymethyl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
CID 175459198
1-[(3S)-3-[4-amino-7-(cyclopropanecarbonyl)-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089344
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(C)c32)C1.
What is the InChIKey of 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?
The InChIKey is YSIKGTQDMPSZTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-5-19(32)30-9-8-14(12-30)31-23-13(2)11-28-24(27)20(23)16(29-31)7-6-15-21(25)17(33-3)10-18(34-4)22(15)26/h5,10-11,14H,1,8-9,12H2,2-4H3,(H2,27,28)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 467.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169089469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).