[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

C22H22ClF3N6O — CID 11719921

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4Cl)CC3)n2)n[nH]1
InChIInChI=1S/C22H22ClF3N6O/c1-14-12-19(30-29-14)28-18-7-2-4-15(27-18)13-31-8-10-32(11-9-31)21(33)16-5-3-6-17(20(16)23)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,28,29,30)
InChIKeyQLQVWHAUQROJGE-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.49
Rot. Bonds5

About [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 11719921) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID11719921
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4Cl)CC3)n2)n[nH]1
InChIInChI=1S/C22H22ClF3N6O/c1-14-12-19(30-29-14)28-18-7-2-4-15(27-18)13-31-8-10-32(11-9-31)21(33)16-5-3-6-17(20(16)23)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,28,29,30)
InChIKeyQLQVWHAUQROJGE-UHFFFAOYSA-N
XLogP4.49
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 68678438
(2,3-dichlorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 11561424
N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 122525738
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
(3-chloro-2-fluorophenyl)-[4-[[2-ethoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 110098634
[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 87538371
tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 110096641
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 77085773
(3-chloro-2-fluorophenyl)-[(3R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
CID 124941992
2-fluorobenzaldehyde;N-(5-methyl-1H-pyrazol-3-yl)-6-[[4-(trifluoromethyl)piperazin-1-yl]methyl]pyrazin-2-amine
CID 87864006
[5-amino-4-[(4-ethylpyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547348

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 11719921) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is Cc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4Cl)CC3)n2)n[nH]1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is QLQVWHAUQROJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c1-14-12-19(30-29-14)28-18-7-2-4-15(27-18)13-31-8-10-32(11-9-31)21(33)16-5-3-6-17(20(16)23)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,28,29,30).
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 478.91 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11719921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).