1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C32H26F2N6O2S — CID 169135083

About 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135083) has the molecular formula C32H26F2N6O2S and a molecular weight of 596.66 g/mol. Its IUPAC name is 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169135083
• Molecular Formula: C32H26F2N6O2S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.18
• IUPAC Name: 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2[C@H]1C
• InChI: InChI=1S/C32H26F2N6O2S/c1-5-27(41)39-9-10-40-25(17(39)2)15-23(37-40)31-29(28-22(34)13-20(33)14-26(28)42-4)32-21(8-11-43-32)30(36-31)18-6-7-24-19(12-18)16-35-38(24)3/h5-8,11-17H,1,9-10H2,2-4H3/t17-/m1/s1
• InChIKey: VSEHIBKEIUKAEG-QGZVFWFLSA-N
• XLogP: 6.76
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135083) is 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(cnn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2[C@H]1C.

What is the InChIKey of 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is VSEHIBKEIUKAEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H26F2N6O2S/c1-5-27(41)39-9-10-40-25(17(39)2)15-23(37-40)31-29(28-22(34)13-20(33)14-26(28)42-4)32-21(8-11-43-32)30(36-31)18-6-7-24-19(12-18)16-35-38(24)3/h5-8,11-17H,1,9-10H2,2-4H3/t17-/m1/s1.

What are the key properties of 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 596.66 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).