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

C29H27FN6O2S — CID 169135112

IUPAC1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-n4cc(C)cn4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C29H27FN6O2S/c1-5-25(37)34-9-10-35-20(16-34)13-23(33-35)27-26(21-7-6-19(30)12-24(21)38-17(2)3)28-22(8-11-39-28)29(32-27)36-15-18(4)14-31-36/h5-8,11-15,17H,1,9-10,16H2,2-4H3
InChIKeyVIMZQPSOIPDBGM-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.78
Rot. Bonds6

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

1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135112) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169135112
Molecular FormulaC29H27FN6O2S
Molecular Weight542.64 g/mol
Exact Mass542.19
IUPAC Name1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-n4cc(C)cn4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C29H27FN6O2S/c1-5-25(37)34-9-10-35-20(16-34)13-23(33-35)27-26(21-7-6-19(30)12-24(21)38-17(2)3)28-22(8-11-39-28)29(32-27)36-15-18(4)14-31-36/h5-8,11-15,17H,1,9-10,16H2,2-4H3
InChIKeyVIMZQPSOIPDBGM-UHFFFAOYSA-N
XLogP5.78
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135112) is 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-n4cc(C)cn4)c4ccsc4c3-c3ccc(F)cc3OC(C)C)cc2C1.
What is the InChIKey of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is VIMZQPSOIPDBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-5-25(37)34-9-10-35-20(16-34)13-23(33-35)27-26(21-7-6-19(30)12-24(21)38-17(2)3)28-22(8-11-39-28)29(32-27)36-15-18(4)14-31-36/h5-8,11-15,17H,1,9-10,16H2,2-4H3.
What are the key properties of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 542.64 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(4-methylpyrazol-1-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).