6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C34H33F3N6O3 — CID 146667176

IUPAC6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CCN(C(=O)c4ccc(C#CCOC(C)(C)C)c(C(F)(F)F)c4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C34H33F3N6O3/c1-5-45-27-18-28(31-26(19-38)21-40-43(31)22-27)25-10-11-30(39-20-25)41-12-14-42(15-13-41)32(44)24-9-8-23(29(17-24)34(35,36)37)7-6-16-46-33(2,3)4/h8-11,17-18,20-22H,5,12-16H2,1-4H3
InChIKeyUPXFMSGSXLTUOJ-UHFFFAOYSA-N
MW630.67 g/mol
LogP5.81
Rot. Bonds6

About 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 146667176) has the molecular formula C34H33F3N6O3 and a molecular weight of 630.67 g/mol. Its IUPAC name is 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID146667176
Molecular FormulaC34H33F3N6O3
Molecular Weight630.67 g/mol
Exact Mass630.26
IUPAC Name6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCCOc1cc(-c2ccc(N3CCN(C(=O)c4ccc(C#CCOC(C)(C)C)c(C(F)(F)F)c4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C34H33F3N6O3/c1-5-45-27-18-28(31-26(19-38)21-40-43(31)22-27)25-10-11-30(39-20-25)41-12-14-42(15-13-41)32(44)24-9-8-23(29(17-24)34(35,36)37)7-6-16-46-33(2,3)4/h8-11,17-18,20-22H,5,12-16H2,1-4H3
InChIKeyUPXFMSGSXLTUOJ-UHFFFAOYSA-N
XLogP5.81
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 146667176) is 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCN(C(=O)c4ccc(C#CCOC(C)(C)C)c(C(F)(F)F)c4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is UPXFMSGSXLTUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O3/c1-5-45-27-18-28(31-26(19-38)21-40-43(31)22-27)25-10-11-30(39-20-25)41-12-14-42(15-13-41)32(44)24-9-8-23(29(17-24)34(35,36)37)7-6-16-46-33(2,3)4/h8-11,17-18,20-22H,5,12-16H2,1-4H3.
What are the key properties of 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 630.67 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[6-[4-[4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 146667176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).