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

C29H27FN6O3S — CID 174055481

IUPAC3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cc3n(n2)CCN(C=CC=O)C3)nc(-c2cn[nH]c2C)c2ccsc12
InChIInChI=1S/C29H27FN6O3S/c1-18-23(16-31-33-18)27-22-6-13-40-29(22)26(21-5-4-19(30)14-25(21)39-12-11-38-2)28(32-27)24-15-20-17-35(7-3-10-37)8-9-36(20)34-24/h3-7,10,13-16H,8-9,11-12,17H2,1-2H3,(H,31,33)
InChIKeyIEIRUNLXXBAMBU-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.22
Rot. Bonds9

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

3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal (PubChem CID 174055481) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal.

Molecular Properties

Compound Name3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
PubChem CID174055481
Molecular FormulaC29H27FN6O3S
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cc3n(n2)CCN(C=CC=O)C3)nc(-c2cn[nH]c2C)c2ccsc12
InChIInChI=1S/C29H27FN6O3S/c1-18-23(16-31-33-18)27-22-6-13-40-29(22)26(21-5-4-19(30)14-25(21)39-12-11-38-2)28(32-27)24-15-20-17-35(7-3-10-37)8-9-36(20)34-24/h3-7,10,13-16H,8-9,11-12,17H2,1-2H3,(H,31,33)
InChIKeyIEIRUNLXXBAMBU-UHFFFAOYSA-N
XLogP5.22
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?
The IUPAC name of 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal (CID 174055481) is 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal.
What is the SMILES notation for 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?
The canonical SMILES for 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal is COCCOc1cc(F)ccc1-c1c(-c2cc3n(n2)CCN(C=CC=O)C3)nc(-c2cn[nH]c2C)c2ccsc12.
What is the InChIKey of 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?
The InChIKey is IEIRUNLXXBAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-18-23(16-31-33-18)27-22-6-13-40-29(22)26(21-5-4-19(30)14-25(21)39-12-11-38-2)28(32-27)24-15-20-17-35(7-3-10-37)8-9-36(20)34-24/h3-7,10,13-16H,8-9,11-12,17H2,1-2H3,(H,31,33).
What are the key properties of 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal?
3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal has a molecular weight of 558.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-enal is sourced from PubChem (CID 174055481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).