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

C29H26F2N6O3S — CID 170104176

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

N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (PubChem CID 170104176) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• PubChem CID: 170104176
• Molecular Formula: C29H26F2N6O3S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)c1cc(-c2nc(-c3cnc(C)nc3)c3ccsc3c2-c2c(F)cc(F)cc2OCC(C)O)n[nH]1
• InChI: InChI=1S/C29H26F2N6O3S/c1-5-24(39)34-15(3)21-10-22(37-36-21)28-26(25-20(31)8-18(30)9-23(25)40-13-14(2)38)29-19(6-7-41-29)27(35-28)17-11-32-16(4)33-12-17/h5-12,14-15,38H,1,13H2,2-4H3,(H,34,39)(H,36,37)
• InChIKey: BTHDDUUMDLWUDA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
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 N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide (CID 170104176) is N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide.

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

The canonical SMILES for N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1cc(-c2nc(-c3cnc(C)nc3)c3ccsc3c2-c2c(F)cc(F)cc2OCC(C)O)n[nH]1.

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

The InChIKey is BTHDDUUMDLWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-5-24(39)34-15(3)21-10-22(37-36-21)28-26(25-20(31)8-18(30)9-23(25)40-13-14(2)38)29-19(6-7-41-29)27(35-28)17-11-32-16(4)33-12-17/h5-12,14-15,38H,1,13H2,2-4H3,(H,34,39)(H,36,37).

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

N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide has a molecular weight of 576.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[7-[2,4-difluoro-6-(2-hydroxypropoxy)phenyl]-4-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 170104176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).