3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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

C29H27FN6O2S — CID 174055556

IUPAC3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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
SMILESCc1[nH]ncc1-c1nc(-c2cc3n(n2)CCN(C=CC=O)C3)c(-c2ccc(F)cc2OC(C)C)c2sccc12
InChIInChI=1S/C29H27FN6O2S/c1-17(2)38-25-13-19(30)5-6-21(25)26-28(24-14-20-16-35(8-4-11-37)9-10-36(20)34-24)32-27(22-7-12-39-29(22)26)23-15-31-33-18(23)3/h4-8,11-15,17H,9-10,16H2,1-3H3,(H,31,33)
InChIKeyLRODMLPZQMCFNC-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.98
Rot. Bonds7

About 3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 174055556) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 CID174055556
Molecular FormulaC29H27FN6O2S
Molecular Weight542.64 g/mol
Exact Mass542.19
IUPAC Name3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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
SMILESCc1[nH]ncc1-c1nc(-c2cc3n(n2)CCN(C=CC=O)C3)c(-c2ccc(F)cc2OC(C)C)c2sccc12
InChIInChI=1S/C29H27FN6O2S/c1-17(2)38-25-13-19(30)5-6-21(25)26-28(24-14-20-16-35(8-4-11-37)9-10-36(20)34-24)32-27(22-7-12-39-29(22)26)23-15-31-33-18(23)3/h4-8,11-15,17H,9-10,16H2,1-3H3,(H,31,33)
InChIKeyLRODMLPZQMCFNC-UHFFFAOYSA-N
XLogP5.98
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 174055556) is 3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 Cc1[nH]ncc1-c1nc(-c2cc3n(n2)CCN(C=CC=O)C3)c(-c2ccc(F)cc2OC(C)C)c2sccc12.
What is the InChIKey of 3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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 LRODMLPZQMCFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c1-17(2)38-25-13-19(30)5-6-21(25)26-28(24-14-20-16-35(8-4-11-37)9-10-36(20)34-24)32-27(22-7-12-39-29(22)26)23-15-31-33-18(23)3/h4-8,11-15,17H,9-10,16H2,1-3H3,(H,31,33).
What are the key properties of 3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 542.64 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-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 174055556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).