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

About 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

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 (PubChem CID 169089344) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	169089344
Molecular Formula	C27H26FN5O4
Molecular Weight	503.53 g/mol
Exact Mass	503.20
IUPAC Name	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
SMILES	C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3F)c3c(N)ncc(C(=O)C4CC4)c32)C1
InChI	InChI=1S/C27H26FN5O4/c1-4-22(34)32-10-9-17(14-32)33-25-19(26(35)15-5-6-15)13-30-27(29)23(25)20(31-33)8-7-16-11-18(36-2)12-21(37-3)24(16)28/h4,11-13,15,17H,1,5-6,9-10,14H2,2-3H3,(H2,29,30)/t17-/m0/s1
InChIKey	VKARDGGJWBMEST-KRWDZBQOSA-N
XLogP	3.12
TPSA	112.57 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3F)c3c(N)ncc(C(=O)C4CC4)c32)C1.

What is the InChIKey of 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?

The InChIKey is VKARDGGJWBMEST-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-4-22(34)32-10-9-17(14-32)33-25-19(26(35)15-5-6-15)13-30-27(29)23(25)20(31-33)8-7-16-11-18(36-2)12-21(37-3)24(16)28/h4,11-13,15,17H,1,5-6,9-10,14H2,2-3H3,(H2,29,30)/t17-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 503.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).