1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C36H31F2N3O3S — CID 170098768

About 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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 170098768) has the molecular formula C36H31F2N3O3S and a molecular weight of 623.73 g/mol. Its IUPAC name is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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: 170098768
• Molecular Formula: C36H31F2N3O3S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.21
• IUPAC Name: 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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(-c4ccc5c(c4)[C@@H](O)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
• InChI: InChI=1S/C36H31F2N3O3S/c1-4-31(43)41-11-9-28-23(18-41)13-22(17-39-28)35-33(32-27(38)15-24(37)16-30(32)44-19(2)3)36-25(10-12-45-36)34(40-35)21-6-5-20-7-8-29(42)26(20)14-21/h4-6,10,12-17,19,29,42H,1,7-9,11,18H2,2-3H3/t29-/m0/s1
• InChIKey: DKXHGTGVVQAPSC-LJAQVGFWSA-N
• XLogP: 7.81
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-5-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 170098768) is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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(-c4ccc5c(c4)[C@@H](O)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1.

What is the InChIKey of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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 DKXHGTGVVQAPSC-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H31F2N3O3S/c1-4-31(43)41-11-9-28-23(18-41)13-22(17-39-28)35-33(32-27(38)15-24(37)16-30(32)44-19(2)3)36-25(10-12-45-36)34(40-35)21-6-5-20-7-8-29(42)26(20)14-21/h4-6,10,12-17,19,29,42H,1,7-9,11,18H2,2-3H3/t29-/m0/s1.

What are the key properties of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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 623.73 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-[(3S)-3-hydroxy-2,3-dihydro-1H-inden-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 170098768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).