[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone

C30H24ClF3N6O — CID 118715569

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H24ClF3N6O/c1-19-6-8-21(9-7-19)26-17-25(37-40(26)27-11-10-20-4-2-3-5-24(20)36-27)29(41)39-14-12-38(13-15-39)28-23(31)16-22(18-35-28)30(32,33)34/h2-11,16-18H,12-15H2,1H3
InChIKeyQCMAVSXAYQPOLS-UHFFFAOYSA-N
MW577.01 g/mol
LogP6.43
Rot. Bonds4

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone (PubChem CID 118715569) has the molecular formula C30H24ClF3N6O and a molecular weight of 577.01 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone
PubChem CID118715569
Molecular FormulaC30H24ClF3N6O
Molecular Weight577.01 g/mol
Exact Mass576.17
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIInChI=1S/C30H24ClF3N6O/c1-19-6-8-21(9-7-19)26-17-25(37-40(26)27-11-10-20-4-2-3-5-24(20)36-27)29(41)39-14-12-38(13-15-39)28-23(31)16-22(18-35-28)30(32,33)34/h2-11,16-18H,12-15H2,1H3
InChIKeyQCMAVSXAYQPOLS-UHFFFAOYSA-N
XLogP6.43
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone (CID 118715569) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)nn2-c2ccc3ccccc3n2)cc1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone?
The InChIKey is QCMAVSXAYQPOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N6O/c1-19-6-8-21(9-7-19)26-17-25(37-40(26)27-11-10-20-4-2-3-5-24(20)36-27)29(41)39-14-12-38(13-15-39)28-23(31)16-22(18-35-28)30(32,33)34/h2-11,16-18H,12-15H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone has a molecular weight of 577.01 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-(4-methylphenyl)-1-quinolin-2-ylpyrazol-3-yl]methanone is sourced from PubChem (CID 118715569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).