N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

C32H28F2N6O3S — CID 169134271

About N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide

N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 169134271) has the molecular formula C32H28F2N6O3S and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 169134271
• Molecular Formula: C32H28F2N6O3S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)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(-c3ccc4c(cnn4C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1
• InChI: InChI=1S/C32H28F2N6O3S/c1-5-27(41)36-17(2)23-15-24(39-38-23)31-29(28-22(34)13-20(33)14-26(28)43-10-9-42-4)32-21(8-11-44-32)30(37-31)18-6-7-25-19(12-18)16-35-40(25)3/h5-8,11-17H,1,9-10H2,2-4H3,(H,36,41)(H,38,39)/t17-/m0/s1
• InChIKey: PHPINTAWXGAYNI-KRWDZBQOSA-N
• XLogP: 6.57
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	6.57
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-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 169134271) is N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

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

The canonical SMILES for N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)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(-c3ccc4c(cnn4C)c3)c3ccsc3c2-c2c(F)cc(F)cc2OCCOC)n[nH]1.

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

The InChIKey is PHPINTAWXGAYNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H28F2N6O3S/c1-5-27(41)36-17(2)23-15-24(39-38-23)31-29(28-22(34)13-20(33)14-26(28)43-10-9-42-4)32-21(8-11-44-32)30(37-31)18-6-7-25-19(12-18)16-35-40(25)3/h5-8,11-17H,1,9-10H2,2-4H3,(H,36,41)(H,38,39)/t17-/m0/s1.

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

N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 614.68 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 169134271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).