1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C27H29FN4O2S — CID 58474580

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1
InChIInChI=1S/C27H29FN4O2S/c1-2-8-29-10-11-32-17-20(16-31-32)26-15-23-27(35-26)25(7-9-30-23)34-24-6-5-19(14-22(24)28)13-21(33)12-18-3-4-18/h5-7,9,14-18,29H,2-4,8,10-13H2,1H3
InChIKeyFNTRMQSSDFHUNZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.00
Rot. Bonds12

About 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474580) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474580
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1
InChIInChI=1S/C27H29FN4O2S/c1-2-8-29-10-11-32-17-20(16-31-32)26-15-23-27(35-26)25(7-9-30-23)34-24-6-5-19(14-22(24)28)13-21(33)12-18-3-4-18/h5-7,9,14-18,29H,2-4,8,10-13H2,1H3
InChIKeyFNTRMQSSDFHUNZ-UHFFFAOYSA-N
XLogP6.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474580) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is FNTRMQSSDFHUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-2-8-29-10-11-32-17-20(16-31-32)26-15-23-27(35-26)25(7-9-30-23)34-24-6-5-19(14-22(24)28)13-21(33)12-18-3-4-18/h5-7,9,14-18,29H,2-4,8,10-13H2,1H3.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 492.62 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).