1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C29H29F2N7O4 — CID 169089073

About 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169089073) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169089073
• Molecular Formula: C29H29F2N7O4
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(-c4ccn(C)n4)c32)C[C@@H]1COC
• InChI: InChI=1S/C29H29F2N7O4/c1-6-24(39)37-14-16(11-17(37)15-40-3)38-28-19(20-9-10-36(2)34-20)13-33-29(32)25(28)21(35-38)8-7-18-26(30)22(41-4)12-23(42-5)27(18)31/h6,9-10,12-13,16-17H,1,11,14-15H2,2-5H3,(H2,32,33)/t16-,17+/m0/s1
• InChIKey: CSVDAQPGCBTCNN-DLBZAZTESA-N
• XLogP: 3.08
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 169089073) is 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(F)c(OC)cc(OC)c3F)c3c(N)ncc(-c4ccn(C)n4)c32)C[C@@H]1COC.

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

The InChIKey is CSVDAQPGCBTCNN-DLBZAZTESA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-6-24(39)37-14-16(11-17(37)15-40-3)38-28-19(20-9-10-36(2)34-20)13-33-29(32)25(28)21(35-38)8-7-18-26(30)22(41-4)12-23(42-5)27(18)31/h6,9-10,12-13,16-17H,1,11,14-15H2,2-5H3,(H2,32,33)/t16-,17+/m0/s1.

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

1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 577.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-4-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169089073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).