1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C31H31FN6O3S — CID 169136334

IUPAC1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1
InChIInChI=1S/C31H31FN6O3S/c1-4-27(39)37-10-7-23(8-11-37)38-19-21(17-34-38)30-28(24-6-5-22(32)15-26(24)41-13-12-40-3)31-25(9-14-42-31)29(35-30)20-16-33-36(2)18-20/h4-6,9,14-19,23H,1,7-8,10-13H2,2-3H3
InChIKeyQAFODEACPMVYNT-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.74
Rot. Bonds9

About 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 169136334) has the molecular formula C31H31FN6O3S and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID169136334
Molecular FormulaC31H31FN6O3S
Molecular Weight586.69 g/mol
Exact Mass586.22
IUPAC Name1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1
InChIInChI=1S/C31H31FN6O3S/c1-4-27(39)37-10-7-23(8-11-37)38-19-21(17-34-38)30-28(24-6-5-22(32)15-26(24)41-13-12-40-3)31-25(9-14-42-31)29(35-30)20-16-33-36(2)18-20/h4-6,9,14-19,23H,1,7-8,10-13H2,2-3H3
InChIKeyQAFODEACPMVYNT-UHFFFAOYSA-N
XLogP5.74
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 169136334) is 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1.
What is the InChIKey of 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QAFODEACPMVYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3S/c1-4-27(39)37-10-7-23(8-11-37)38-19-21(17-34-38)30-28(24-6-5-22(32)15-26(24)41-13-12-40-3)31-25(9-14-42-31)29(35-30)20-16-33-36(2)18-20/h4-6,9,14-19,23H,1,7-8,10-13H2,2-3H3.
What are the key properties of 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 586.69 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169136334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).