7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline

C24H21F3N4 — CID 137371506

IUPAC7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline
SMILESFC(F)(F)c1ccc(-c2cnn(CC3CCCC3)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C24H21F3N4/c25-24(26,27)22-10-9-20(19-13-29-31(15-19)14-16-4-1-2-5-16)23(30-22)18-8-7-17-6-3-11-28-21(17)12-18/h3,6-13,15-16H,1-2,4-5,14H2
InChIKeyBKBQYTCGOMACID-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.37
Rot. Bonds4

About 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline

7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline (PubChem CID 137371506) has the molecular formula C24H21F3N4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline.

Molecular Properties

Compound Name7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline
PubChem CID137371506
Molecular FormulaC24H21F3N4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline
SMILESFC(F)(F)c1ccc(-c2cnn(CC3CCCC3)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C24H21F3N4/c25-24(26,27)22-10-9-20(19-13-29-31(15-19)14-16-4-1-2-5-16)23(30-22)18-8-7-17-6-3-11-28-21(17)12-18/h3,6-13,15-16H,1-2,4-5,14H2
InChIKeyBKBQYTCGOMACID-UHFFFAOYSA-N
XLogP6.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline?
The IUPAC name of 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline (CID 137371506) is 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline.
What is the SMILES notation for 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline?
The canonical SMILES for 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline is FC(F)(F)c1ccc(-c2cnn(CC3CCCC3)c2)c(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline?
The InChIKey is BKBQYTCGOMACID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4/c25-24(26,27)22-10-9-20(19-13-29-31(15-19)14-16-4-1-2-5-16)23(30-22)18-8-7-17-6-3-11-28-21(17)12-18/h3,6-13,15-16H,1-2,4-5,14H2.
What are the key properties of 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline?
7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline has a molecular weight of 422.45 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]quinoline is sourced from PubChem (CID 137371506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).