4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide

C38H58F3N7O3Si — CID 175433234

IUPAC4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc([C@@H](C(=O)Nc2ccc(C3=C(C)N(COCC[Si](C)(C)C)NC3C)c(C(F)(F)F)n2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O
InChIInChI=1S/C38H58F3N7O3Si/c1-7-47-34(36(42)49)29(22-43-47)33(32(26-14-10-8-11-15-26)27-16-12-9-13-17-27)37(50)45-30-19-18-28(35(44-30)38(39,40)41)31-24(2)46-48(25(31)3)23-51-20-21-52(4,5)6/h18-19,22,24,26-27,32-33,46H,7-17,20-21,23H2,1-6H3,(H2,42,49)(H,44,45,50)/t24?,33-/m1/s1
InChIKeyRJKYSLVGAFUAIN-JSYCSMLOSA-N
MW746.01 g/mol
LogP8.17
Rot. Bonds14

About 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide

4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 175433234) has the molecular formula C38H58F3N7O3Si and a molecular weight of 746.01 g/mol. Its IUPAC name is 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
PubChem CID175433234
Molecular FormulaC38H58F3N7O3Si
Molecular Weight746.01 g/mol
Exact Mass745.43
IUPAC Name4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc([C@@H](C(=O)Nc2ccc(C3=C(C)N(COCC[Si](C)(C)C)NC3C)c(C(F)(F)F)n2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O
InChIInChI=1S/C38H58F3N7O3Si/c1-7-47-34(36(42)49)29(22-43-47)33(32(26-14-10-8-11-15-26)27-16-12-9-13-17-27)37(50)45-30-19-18-28(35(44-30)38(39,40)41)31-24(2)46-48(25(31)3)23-51-20-21-52(4,5)6/h18-19,22,24,26-27,32-33,46H,7-17,20-21,23H2,1-6H3,(H2,42,49)(H,44,45,50)/t24?,33-/m1/s1
InChIKeyRJKYSLVGAFUAIN-JSYCSMLOSA-N
XLogP8.17
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide (CID 175433234) is 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide is CCn1ncc([C@@H](C(=O)Nc2ccc(C3=C(C)N(COCC[Si](C)(C)C)NC3C)c(C(F)(F)F)n2)C(C2CCCCC2)C2CCCCC2)c1C(N)=O.
What is the InChIKey of 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is RJKYSLVGAFUAIN-JSYCSMLOSA-N. The full InChI is InChI=1S/C38H58F3N7O3Si/c1-7-47-34(36(42)49)29(22-43-47)33(32(26-14-10-8-11-15-26)27-16-12-9-13-17-27)37(50)45-30-19-18-28(35(44-30)38(39,40)41)31-24(2)46-48(25(31)3)23-51-20-21-52(4,5)6/h18-19,22,24,26-27,32-33,46H,7-17,20-21,23H2,1-6H3,(H2,42,49)(H,44,45,50)/t24?,33-/m1/s1.
What are the key properties of 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide?
4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 746.01 g/mol, XLogP of 8.17, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-2-(2-trimethylsilylethoxymethyl)-1,5-dihydropyrazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 175433234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).