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

About 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

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 (PubChem CID 169089325) has the molecular formula C26H22F2N6O4 and a molecular weight of 520.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	169089325
Molecular Formula	C26H22F2N6O4
Molecular Weight	520.50 g/mol
Exact Mass	520.17
IUPAC Name	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
SMILES	C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(-c4ncco4)c32)C1
InChI	InChI=1S/C26H22F2N6O4/c1-4-20(35)33-9-7-14(13-33)34-24-16(26-30-8-10-38-26)12-31-25(29)21(24)17(32-34)6-5-15-22(27)18(36-2)11-19(37-3)23(15)28/h4,8,10-12,14H,1,7,9,13H2,2-3H3,(H2,29,31)/t14-/m0/s1
InChIKey	GJUAWXDFLSUPKQ-AWEZNQCLSA-N
XLogP	3.32
TPSA	121.53 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(-c4ncco4)c32)C1.

What is the InChIKey of 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?

The InChIKey is GJUAWXDFLSUPKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22F2N6O4/c1-4-20(35)33-9-7-14(13-33)34-24-16(26-30-8-10-38-26)12-31-25(29)21(24)17(32-34)6-5-15-22(27)18(36-2)11-19(37-3)23(15)28/h4,8,10-12,14H,1,7,9,13H2,2-3H3,(H2,29,31)/t14-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 520.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3-oxazol-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).