1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C35H29F2N5O3S — CID 169134352

About 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169134352) has the molecular formula C35H29F2N5O3S and a molecular weight of 637.71 g/mol. Its IUPAC name is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
• PubChem CID: 169134352
• Molecular Formula: C35H29F2N5O3S
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.20
• IUPAC Name: 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ncc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
• InChI: InChI=1S/C35H29F2N5O3S/c1-4-30(43)42-9-7-27-23(19-42)14-21(17-38-27)34-32(31-26(37)15-24(36)16-29(31)45-11-10-44-3)35-25(8-12-46-35)33(39-34)20-5-6-28-22(13-20)18-41(2)40-28/h4-6,8,12-18H,1,7,9-11,19H2,2-3H3
• InChIKey: IPUDUNFPCKZDDG-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169134352) is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ncc(-c3nc(-c4ccc5nn(C)cc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1.

What is the InChIKey of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

The InChIKey is IPUDUNFPCKZDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N5O3S/c1-4-30(43)42-9-7-27-23(19-42)14-21(17-38-27)34-32(31-26(37)15-24(36)16-29(31)45-11-10-44-3)35-25(8-12-46-35)33(39-34)20-5-6-28-22(13-20)18-41(2)40-28/h4-6,8,12-18H,1,7,9-11,19H2,2-3H3.

What are the key properties of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?

1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 637.71 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169134352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).