N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

C34H32F4N6O3S — CID 170109864

About N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 170109864) has the molecular formula C34H32F4N6O3S and a molecular weight of 680.73 g/mol. Its IUPAC name is N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 170109864
• Molecular Formula: C34H32F4N6O3S
• Molecular Weight: 680.73 g/mol
• Exact Mass: 680.22
• IUPAC Name: N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cnc4c(c3)CN(CC(F)F)CC4)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
• InChI: InChI=1S/C34H32F4N6O3S/c1-4-29(45)40-18(2)25-14-26(43-42-25)33-31(30-23(36)12-21(35)13-27(30)47-9-8-46-3)34-22(6-10-48-34)32(41-33)19-11-20-16-44(17-28(37)38)7-5-24(20)39-15-19/h4,6,10-15,18,28H,1,5,7-9,16-17H2,2-3H3,(H,40,45)(H,42,43)/t18-/m1/s1
• InChIKey: UJOKPQAZBTWUGQ-GOSISDBHSA-N
• XLogP: 6.71
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.73
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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 N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 170109864) is N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is C=CC(=O)N[C@H](C)c1cc(-c2nc(-c3cnc4c(c3)CN(CC(F)F)CC4)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.

What is the InChIKey of N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The InChIKey is UJOKPQAZBTWUGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C34H32F4N6O3S/c1-4-29(45)40-18(2)25-14-26(43-42-25)33-31(30-23(36)12-21(35)13-27(30)47-9-8-46-3)34-22(6-10-48-34)32(41-33)19-11-20-16-44(17-28(37)38)7-5-24(20)39-15-19/h4,6,10-15,18,28H,1,5,7-9,16-17H2,2-3H3,(H,40,45)(H,42,43)/t18-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 680.73 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[4-[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 170109864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).