ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid

C54H48F6N14O6 — CID 161407758

IUPACethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)CC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C28H26F3N7O3.C26H22F3N7O3/c1-2-41-27(40)18-10-13-37(14-11-18)21-7-3-5-19(15-21)26(39)33-24-8-9-25(35-34-24)38-23(28(29,30)31)16-22(36-38)20-6-4-12-32-17-20;27-26(28,29)21-14-20(18-4-2-10-30-15-18)34-36(21)23-7-6-22(32-33-23)31-24(37)17-3-1-5-19(13-17)35-11-8-16(9-12-35)25(38)39/h3-9,12,15-18H,2,10-11,13-14H2,1H3,(H,33,34,39);1-7,10,13-16H,8-9,11-12H2,(H,38,39)(H,31,32,37)
InChIKeyVVBKYWQTFQWEOM-UHFFFAOYSA-N
MW1103.06 g/mol
LogP9.07
Rot. Bonds13

About ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid

ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 161407758) has the molecular formula C54H48F6N14O6 and a molecular weight of 1103.06 g/mol. Its IUPAC name is ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
PubChem CID161407758
Molecular FormulaC54H48F6N14O6
Molecular Weight1103.06 g/mol
Exact Mass1102.38
IUPAC Nameethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
SMILESCCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)CC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C28H26F3N7O3.C26H22F3N7O3/c1-2-41-27(40)18-10-13-37(14-11-18)21-7-3-5-19(15-21)26(39)33-24-8-9-25(35-34-24)38-23(28(29,30)31)16-22(36-38)20-6-4-12-32-17-20;27-26(28,29)21-14-20(18-4-2-10-30-15-18)34-36(21)23-7-6-22(32-33-23)31-24(37)17-3-1-5-19(13-17)35-11-8-16(9-12-35)25(38)39/h3-9,12,15-18H,2,10-11,13-14H2,1H3,(H,33,34,39);1-7,10,13-16H,8-9,11-12H2,(H,38,39)(H,31,32,37)
InChIKeyVVBKYWQTFQWEOM-UHFFFAOYSA-N
XLogP9.07
TPSA241.26 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.06
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(4-propan-2-ylpiperazin-1-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861340
3-(3,5-dimethylpiperidin-1-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861410
3-Morpholin-4-yl-N-[6-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-yl]-benzamide
CID 57861412
1-{3-[6-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-ylcarbamoyl]-phenyl}-piperidine-4-carboxylic Acid
CID 57861414
N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]-3-pyrrolidin-1-ylbenzamide
CID 57861418
1-{3-[6-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridazin-3-ylcarbamoyl]-phenyl}-piperidine-4-carboxylic Acid Ethyl Ester
CID 57861452
1-{3-[5-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridin-2-ylcarbamoyl]-phenyl}-piperidine-4-carboxylic Acid
CID 57861520
1-[3-[[6-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-3-carboxylic acid
CID 57861530
3-(4-methylpiperazin-1-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861566
Ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-3-carboxylate
CID 57861570
3-(2,6-dimethylmorpholin-4-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide
CID 57861608
1-{3-[5-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridin-2-ylcarbamoyl]-phenyl}-piperidine-4-carboxylic Acid Ethyl Ester
CID 57861618

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid (CID 161407758) is ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid is CCOC(=O)C1CCN(c2cccc(C(=O)Nc3ccc(-n4nc(-c5cccnc5)cc4C(F)(F)F)nn3)c2)CC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is VVBKYWQTFQWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3.C26H22F3N7O3/c1-2-41-27(40)18-10-13-37(14-11-18)21-7-3-5-19(15-21)26(39)33-24-8-9-25(35-34-24)38-23(28(29,30)31)16-22(36-38)20-6-4-12-32-17-20;27-26(28,29)21-14-20(18-4-2-10-30-15-18)34-36(21)23-7-6-22(32-33-23)31-24(37)17-3-1-5-19(13-17)35-11-8-16(9-12-35)25(38)39/h3-9,12,15-18H,2,10-11,13-14H2,1H3,(H,33,34,39);1-7,10,13-16H,8-9,11-12H2,(H,38,39)(H,31,32,37).
What are the key properties of ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?
ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 1103.06 g/mol, XLogP of 9.07, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylate;1-[3-[[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161407758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).