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

C30H29FN6O2S — CID 169135338

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

1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135338) has the molecular formula C30H29FN6O2S and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169135338
• Molecular Formula: C30H29FN6O2S
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.21
• IUPAC Name: 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nn2C[C@@H]1C
• InChI: InChI=1S/C30H29FN6O2S/c1-6-26(38)36-16-21-12-24(34-37(21)14-18(36)4)29-27(22-8-7-20(31)11-25(22)39-17(2)3)30-23(9-10-40-30)28(33-29)19-13-32-35(5)15-19/h6-13,15,17-18H,1,14,16H2,2-5H3/t18-/m0/s1
• InChIKey: ONJVHCJPOJDCQO-SFHVURJKSA-N
• XLogP: 6.07
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
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 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135338) is 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nn2C[C@@H]1C.

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

The InChIKey is ONJVHCJPOJDCQO-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29FN6O2S/c1-6-26(38)36-16-21-12-24(34-37(21)14-18(36)4)29-27(22-8-7-20(31)11-25(22)39-17(2)3)30-23(9-10-40-30)28(33-29)19-13-32-35(5)15-19/h6-13,15,17-18H,1,14,16H2,2-5H3/t18-/m0/s1.

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

1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 556.67 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).