1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol

About 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol

1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol (PubChem CID 169089394) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol.

Molecular Properties

Compound Name	1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol
PubChem CID	169089394
Molecular Formula	C22H23F2N5O3
Molecular Weight	443.45 g/mol
Exact Mass	443.18
IUPAC Name	1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol
SMILES	COc1cc(OC)c(F)c(C#Cc2nn([C@H]3CCNC3)c3c(C(C)O)cnc(N)c23)c1F
InChI	InChI=1S/C22H23F2N5O3/c1-11(30)14-10-27-22(25)18-15(28-29(21(14)18)12-6-7-26-9-12)5-4-13-19(23)16(31-2)8-17(32-3)20(13)24/h8,10-12,26,30H,6-7,9H2,1-3H3,(H2,25,27)/t11?,12-/m0/s1
InChIKey	AZJJBEOQSBMZLT-KIYNQFGBSA-N
XLogP	2.30
TPSA	107.45 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol?

The IUPAC name of 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol (CID 169089394) is 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol.

What is the SMILES notation for 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol?

The canonical SMILES for 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol is COc1cc(OC)c(F)c(C#Cc2nn([C@H]3CCNC3)c3c(C(C)O)cnc(N)c23)c1F.

What is the InChIKey of 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol?

The InChIKey is AZJJBEOQSBMZLT-KIYNQFGBSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-11(30)14-10-27-22(25)18-15(28-29(21(14)18)12-6-7-26-9-12)5-4-13-19(23)16(31-2)8-17(32-3)20(13)24/h8,10-12,26,30H,6-7,9H2,1-3H3,(H2,25,27)/t11?,12-/m0/s1.

What are the key properties of 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol?

1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol has a molecular weight of 443.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridin-7-yl]ethanol is sourced from PubChem (CID 169089394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).