1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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

C35H34F2N6O2S — CID 169136453

About 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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 169136453) has the molecular formula C35H34F2N6O2S and a molecular weight of 640.76 g/mol. Its IUPAC name is 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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: 169136453
• Molecular Formula: C35H34F2N6O2S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.24
• IUPAC Name: 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(C(C)C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2C1C
• InChI: InChI=1S/C35H34F2N6O2S/c1-6-30(44)42-10-11-43-28(20(42)4)16-27(40-43)34-32(31-25(37)14-23(36)15-29(31)45-5)35-24(8-12-46-35)33(39-34)21-13-22-18-41(19(2)3)9-7-26(22)38-17-21/h6,8,12-17,19-20H,1,7,9-11,18H2,2-5H3
• InChIKey: QZWNFKBLKIHOIL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	7.03
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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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 169136453) is 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(C(C)C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2C1C.

What is the InChIKey of 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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 QZWNFKBLKIHOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O2S/c1-6-30(44)42-10-11-43-28(20(42)4)16-27(40-43)34-32(31-25(37)14-23(36)15-29(31)45-5)35-24(8-12-46-35)33(39-34)21-13-22-18-41(19(2)3)9-7-26(22)38-17-21/h6,8,12-17,19-20H,1,7,9-11,18H2,2-5H3.

What are the key properties of 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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 640.76 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(6-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-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 169136453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).