1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

C35H34F4N4O3 — CID 155430043

IUPAC1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C35H34F4N4O3/c1-2-31(44)42-17-15-26(16-18-42)46-30-14-12-25(22-40-30)33(28(21-35(37,38)39)23-8-4-3-5-9-23)24-11-13-29-27(20-24)34(36)41-43(29)32-10-6-7-19-45-32/h2-5,8-9,11-14,20,22,26,32H,1,6-7,10,15-19,21H2/b33-28-
InChIKeyYIWWVVIPOQQLDD-MDVFONAFSA-N
MW634.67 g/mol
LogP7.74
Rot. Bonds8

About 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155430043) has the molecular formula C35H34F4N4O3 and a molecular weight of 634.67 g/mol. Its IUPAC name is 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID155430043
Molecular FormulaC35H34F4N4O3
Molecular Weight634.67 g/mol
Exact Mass634.26
IUPAC Name1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C35H34F4N4O3/c1-2-31(44)42-17-15-26(16-18-42)46-30-14-12-25(22-40-30)33(28(21-35(37,38)39)23-8-4-3-5-9-23)24-11-13-29-27(20-24)34(36)41-43(29)32-10-6-7-19-45-32/h2-5,8-9,11-14,20,22,26,32H,1,6-7,10,15-19,21H2/b33-28-
InChIKeyYIWWVVIPOQQLDD-MDVFONAFSA-N
XLogP7.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 168058518
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CID 168282179
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CID 130247008
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CID 130247406
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CID 130247874
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CID 130248026
CID 130248026
CID 130248055
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CID 130271681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155430043) is 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.
What is the InChIKey of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YIWWVVIPOQQLDD-MDVFONAFSA-N. The full InChI is InChI=1S/C35H34F4N4O3/c1-2-31(44)42-17-15-26(16-18-42)46-30-14-12-25(22-40-30)33(28(21-35(37,38)39)23-8-4-3-5-9-23)24-11-13-29-27(20-24)34(36)41-43(29)32-10-6-7-19-45-32/h2-5,8-9,11-14,20,22,26,32H,1,6-7,10,15-19,21H2/b33-28-.
What are the key properties of 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 634.67 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155430043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).