ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid

C56H50F6N12O6 — CID 159180455

IUPACethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)CC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C29H27F3N6O3.C27H23F3N6O3/c1-2-41-28(40)19-10-13-37(14-11-19)22-7-3-5-20(15-22)27(39)35-26-9-8-23(18-34-26)38-25(29(30,31)32)16-24(36-38)21-6-4-12-33-17-21;28-27(29,30)23-14-22(19-4-2-10-31-15-19)34-36(23)21-6-7-24(32-16-21)33-25(37)18-3-1-5-20(13-18)35-11-8-17(9-12-35)26(38)39/h3-9,12,15-19H,2,10-11,13-14H2,1H3,(H,34,35,39);1-7,10,13-17H,8-9,11-12H2,(H,38,39)(H,32,33,37)
InChIKeyKMUYZVPSOGPELP-UHFFFAOYSA-N
MW1101.08 g/mol
LogP10.28
Rot. Bonds13

About ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid

ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 159180455) has the molecular formula C56H50F6N12O6 and a molecular weight of 1101.08 g/mol. Its IUPAC name is ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid
PubChem CID159180455
Molecular FormulaC56H50F6N12O6
Molecular Weight1101.08 g/mol
Exact Mass1100.39
IUPAC Nameethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)CC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C29H27F3N6O3.C27H23F3N6O3/c1-2-41-28(40)19-10-13-37(14-11-19)22-7-3-5-20(15-22)27(39)35-26-9-8-23(18-34-26)38-25(29(30,31)32)16-24(36-38)21-6-4-12-33-17-21;28-27(29,30)23-14-22(19-4-2-10-31-15-19)34-36(23)21-6-7-24(32-16-21)33-25(37)18-3-1-5-20(13-18)35-11-8-17(9-12-35)26(38)39/h3-9,12,15-19H,2,10-11,13-14H2,1H3,(H,34,35,39);1-7,10,13-17H,8-9,11-12H2,(H,38,39)(H,32,33,37)
InChIKeyKMUYZVPSOGPELP-UHFFFAOYSA-N
XLogP10.28
TPSA215.48 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.08
LogP ≤ 510.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241184
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 119098961
US20240368194, Example 37
CID 167439878
US20240368194, Example 24
CID 167439893
US20240368194, Example 56
CID 167440011
US20240368194, Example 45
CID 172494671
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-methyl-2-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
CID 117074744
3-(4-methylpiperazin-1-yl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide
CID 57861371
1-{3-[6-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-ylcarbamoyl]-phenyl}-piperidine-4-carboxylic Acid
CID 57861414
2-(2-morpholin-4-ylethylamino)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]pyridine-4-carboxamide
CID 57861433
3-piperidin-1-yl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide
CID 57861450
1-{3-[6-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-ylcarbamoyl]-phenyl}-piperidine-4-carboxylic Acid Ethyl Ester
CID 57861452

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid (CID 159180455) is ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)cn3)c2)CC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1cccc(N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KMUYZVPSOGPELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3.C27H23F3N6O3/c1-2-41-28(40)19-10-13-37(14-11-19)22-7-3-5-20(15-22)27(39)35-26-9-8-23(18-34-26)38-25(29(30,31)32)16-24(36-38)21-6-4-12-33-17-21;28-27(29,30)23-14-22(19-4-2-10-31-15-19)34-36(23)21-6-7-24(32-16-21)33-25(37)18-3-1-5-20(13-18)35-11-8-17(9-12-35)26(38)39/h3-9,12,15-19H,2,10-11,13-14H2,1H3,(H,34,35,39);1-7,10,13-17H,8-9,11-12H2,(H,38,39)(H,32,33,37).
What are the key properties of ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 1101.08 g/mol, XLogP of 10.28, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159180455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).