1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C34H31FN6O3S — CID 176701968

About 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176701968) has the molecular formula C34H31FN6O3S and a molecular weight of 622.73 g/mol. Its IUPAC name is 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176701968
• Molecular Formula: C34H31FN6O3S
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.22
• IUPAC Name: 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4ccsc4c3-c3c(F)cccc3OC[C@@H](C)O)cc2[C@@H]1C
• InChI: InChI=1S/C34H31FN6O3S/c1-5-29(43)40-12-13-41-27(20(40)3)16-25(38-41)33-31(30-23(35)7-6-8-28(30)44-17-19(2)42)34-22(11-14-45-34)32(37-33)21-9-10-26-24(15-21)36-18-39(26)4/h5-11,14-16,18-20,42H,1,12-13,17H2,2-4H3/t19-,20+/m1/s1
• InChIKey: QETGNLBZKRLJFK-UXHICEINSA-N
• XLogP: 6.37
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176701968) is 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4ccsc4c3-c3c(F)cccc3OC[C@@H](C)O)cc2[C@@H]1C.

What is the InChIKey of 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is QETGNLBZKRLJFK-UXHICEINSA-N. The full InChI is InChI=1S/C34H31FN6O3S/c1-5-29(43)40-12-13-41-27(20(40)3)16-25(38-41)33-31(30-23(35)7-6-8-28(30)44-17-19(2)42)34-22(11-14-45-34)32(37-33)21-9-10-26-24(15-21)36-18-39(26)4/h5-11,14-16,18-20,42H,1,12-13,17H2,2-4H3/t19-,20+/m1/s1.

What are the key properties of 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 622.73 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-2-[7-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-4-(1-methylbenzimidazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176701968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).