5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile

C31H24F2N6O3S — CID 170102396

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

5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile (PubChem CID 170102396) has the molecular formula C31H24F2N6O3S and a molecular weight of 598.64 g/mol. Its IUPAC name is 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile
• PubChem CID: 170102396
• Molecular Formula: C31H24F2N6O3S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.16
• IUPAC Name: 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cncc(C#N)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C
• InChI: InChI=1S/C31H24F2N6O3S/c1-3-26(41)38-5-6-39-24(17(38)2)13-23(37-39)30-28(27-22(33)11-20(32)12-25(27)42-8-7-40)31-21(4-9-43-31)29(36-30)19-10-18(14-34)15-35-16-19/h3-4,9-13,15-17,40H,1,5-8H2,2H3/t17-/m1/s1
• InChIKey: QLAVHWHKQIJEKH-QGZVFWFLSA-N
• XLogP: 5.50
• TPSA: 117.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	5.50
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 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile (CID 170102396) is 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile is C=CC(=O)N1CCn2nc(-c3nc(-c4cncc(C#N)c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C.

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

The InChIKey is QLAVHWHKQIJEKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H24F2N6O3S/c1-3-26(41)38-5-6-39-24(17(38)2)13-23(37-39)30-28(27-22(33)11-20(32)12-25(27)42-8-7-40)31-21(4-9-43-31)29(36-30)19-10-18(14-34)15-35-16-19/h3-4,9-13,15-17,40H,1,5-8H2,2H3/t17-/m1/s1.

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

5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile has a molecular weight of 598.64 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170102396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).