3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal

C34H30F2N6O3S — CID 174055632

About 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal

3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal (PubChem CID 174055632) has the molecular formula C34H30F2N6O3S and a molecular weight of 640.72 g/mol. Its IUPAC name is 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal.

Molecular Properties

• Compound Name: 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
• PubChem CID: 174055632
• Molecular Formula: C34H30F2N6O3S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.21
• IUPAC Name: 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
• SMILES: COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C=CC=O)C3)nc(-c2ccc3nn(C)cc3c2)c2ccsc12
• InChI: InChI=1S/C34H30F2N6O3S/c1-20-17-42-24(19-41(20)8-4-9-43)16-28(39-42)33-31(30-26(36)14-23(35)15-29(30)45-11-10-44-3)34-25(7-12-46-34)32(37-33)21-5-6-27-22(13-21)18-40(2)38-27/h4-9,12-16,18,20H,10-11,17,19H2,1-3H3/t20-/m1/s1
• InChIKey: QHGTYYQTDBLRAM-HXUWFJFHSA-N
• XLogP: 6.60
• TPSA: 87.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?

The IUPAC name of 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal (CID 174055632) is 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal.

What is the SMILES notation for 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?

The canonical SMILES for 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C=CC=O)C3)nc(-c2ccc3nn(C)cc3c2)c2ccsc12.

What is the InChIKey of 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?

The InChIKey is QHGTYYQTDBLRAM-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H30F2N6O3S/c1-20-17-42-24(19-41(20)8-4-9-43)16-28(39-42)33-31(30-26(36)14-23(35)15-29(30)45-11-10-44-3)34-25(7-12-46-34)32(37-33)21-5-6-27-22(13-21)18-40(2)38-27/h4-9,12-16,18,20H,10-11,17,19H2,1-3H3/t20-/m1/s1.

What are the key properties of 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?

3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal has a molecular weight of 640.72 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal is sourced from PubChem (CID 174055632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).