ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate

C30H32Cl2F2N4O4 — CID 118383738

IUPACethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc(C(=O)N(Cc3cc(F)cc(F)c3)CC(O)c3c(Cl)cncc3Cl)c2C2CC2)CC1
InChIInChI=1S/C30H32Cl2F2N4O4/c1-2-42-30(41)19-5-7-22(8-6-19)38-28(18-3-4-18)23(12-36-38)29(40)37(15-17-9-20(33)11-21(34)10-17)16-26(39)27-24(31)13-35-14-25(27)32/h9-14,18-19,22,26,39H,2-8,15-16H2,1H3
InChIKeyDAKCRUFLRRWJBB-UHFFFAOYSA-N
MW621.51 g/mol
LogP6.41
Rot. Bonds10

About ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 118383738) has the molecular formula C30H32Cl2F2N4O4 and a molecular weight of 621.51 g/mol. Its IUPAC name is ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID118383738
Molecular FormulaC30H32Cl2F2N4O4
Molecular Weight621.51 g/mol
Exact Mass620.18
IUPAC Nameethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc(C(=O)N(Cc3cc(F)cc(F)c3)CC(O)c3c(Cl)cncc3Cl)c2C2CC2)CC1
InChIInChI=1S/C30H32Cl2F2N4O4/c1-2-42-30(41)19-5-7-22(8-6-19)38-28(18-3-4-18)23(12-36-38)29(40)37(15-17-9-20(33)11-21(34)10-17)16-26(39)27-24(31)13-35-14-25(27)32/h9-14,18-19,22,26,39H,2-8,15-16H2,1H3
InChIKeyDAKCRUFLRRWJBB-UHFFFAOYSA-N
XLogP6.41
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate
CID 147817824
4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118392246
ethyl 4-[4-[[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
CID 118343027
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-ethylcyclohexane-1-carboxylic acid
CID 118383693
1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 118392243
ethyl 2-[4-[4-[N-[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-N-(2,2-dimethylpropyl)-N'-hydroxycarbamimidoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexyl]acetate
CID 162569797
4-[4-[[(2S)-2-(2,6-dichlorophenyl)-2-hydroxyethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118349789
ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate
CID 118398966
ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-triethylsilyloxyethyl]-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylate
CID 123862354
ethyl 4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylcyclohexane-1-carboxylate
CID 118383385
benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 118383738) is ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ncc(C(=O)N(Cc3cc(F)cc(F)c3)CC(O)c3c(Cl)cncc3Cl)c2C2CC2)CC1.
What is the InChIKey of ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is DAKCRUFLRRWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F2N4O4/c1-2-42-30(41)19-5-7-22(8-6-19)38-28(18-3-4-18)23(12-36-38)29(40)37(15-17-9-20(33)11-21(34)10-17)16-26(39)27-24(31)13-35-14-25(27)32/h9-14,18-19,22,26,39H,2-8,15-16H2,1H3.
What are the key properties of ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 621.51 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-cyclopropyl-4-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118383738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).