[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

C33H32F7N9O4 — CID 87538371

IUPAC[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
SMILESO=C(O)C(F)(F)F.O=C(c1cc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3F)CC2)nc(Nc2ccn[nH]2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C31H31F4N9O2.C2HF3O2/c32-28-23(4-3-5-24(28)31(33,34)35)30(46)44-12-10-41(11-13-44)20-22-18-21(19-26(38-22)39-25-7-9-37-40-25)29(45)43-16-14-42(15-17-43)27-6-1-2-8-36-27;3-2(4,5)1(6)7/h1-9,18-19H,10-17,20H2,(H2,37,38,39,40);(H,6,7)
InChIKeyMENJZTQDXMIETK-UHFFFAOYSA-N
MW751.66 g/mol
LogP4.65
Rot. Bonds7

About [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

[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 (PubChem CID 87538371) has the molecular formula C33H32F7N9O4 and a molecular weight of 751.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87538371
Molecular FormulaC33H32F7N9O4
Molecular Weight751.66 g/mol
Exact Mass751.25
IUPAC Name[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
SMILESO=C(O)C(F)(F)F.O=C(c1cc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3F)CC2)nc(Nc2ccn[nH]2)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C31H31F4N9O2.C2HF3O2/c32-28-23(4-3-5-24(28)31(33,34)35)30(46)44-12-10-41(11-13-44)20-22-18-21(19-26(38-22)39-25-7-9-37-40-25)29(45)43-16-14-42(15-17-43)27-6-1-2-8-36-27;3-2(4,5)1(6)7/h1-9,18-19H,10-17,20H2,(H2,37,38,39,40);(H,6,7)
InChIKeyMENJZTQDXMIETK-UHFFFAOYSA-N
XLogP4.65
TPSA150.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.66
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethyl-6-(1,3-thiazol-2-ylamino)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87538195
[2-chloro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 11719921
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
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(4-ethylpiperazin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79884120
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
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[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109170652
2-fluoro-N-(1H-pyrazol-5-yl)-3-(trifluoromethyl)benzamide
CID 79885826
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CID 74227518
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CID 21105184
4-[2-fluoro-3-(trifluoromethyl)phenoxy]-1-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87251818
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 77085773
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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)C(F)(F)F.O=C(c1cc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3F)CC2)nc(Nc2ccn[nH]2)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [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?
The InChIKey is MENJZTQDXMIETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N9O2.C2HF3O2/c32-28-23(4-3-5-24(28)31(33,34)35)30(46)44-12-10-41(11-13-44)20-22-18-21(19-26(38-22)39-25-7-9-37-40-25)29(45)43-16-14-42(15-17-43)27-6-1-2-8-36-27;3-2(4,5)1(6)7/h1-9,18-19H,10-17,20H2,(H2,37,38,39,40);(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 751.66 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).