tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate

C36H57F2N5O4Si — CID 175433152

IUPACtert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1c(F)cc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)nc1F
InChIInChI=1S/C36H57F2N5O4Si/c1-23-29(24(2)43(42-23)22-46-19-20-48(6,7)8)31-27(37)21-28(39-33(31)38)40-34(44)32(41-35(45)47-36(3,4)5)30(25-15-11-9-12-16-25)26-17-13-10-14-18-26/h21,25-26,30,32H,9-20,22H2,1-8H3,(H,41,45)(H,39,40,44)
InChIKeyNKPNWGTYSVFNDG-UHFFFAOYSA-N
MW689.97 g/mol
LogP8.76
Rot. Bonds12

About tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 175433152) has the molecular formula C36H57F2N5O4Si and a molecular weight of 689.97 g/mol. Its IUPAC name is tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
PubChem CID175433152
Molecular FormulaC36H57F2N5O4Si
Molecular Weight689.97 g/mol
Exact Mass689.41
IUPAC Nametert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1c(F)cc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)nc1F
InChIInChI=1S/C36H57F2N5O4Si/c1-23-29(24(2)43(42-23)22-46-19-20-48(6,7)8)31-27(37)21-28(39-33(31)38)40-34(44)32(41-35(45)47-36(3,4)5)30(25-15-11-9-12-16-25)26-17-13-10-14-18-26/h21,25-26,30,32H,9-20,22H2,1-8H3,(H,41,45)(H,39,40,44)
InChIKeyNKPNWGTYSVFNDG-UHFFFAOYSA-N
XLogP8.76
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.97
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate (CID 175433152) is tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1c(F)cc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)nc1F.
What is the InChIKey of tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
The InChIKey is NKPNWGTYSVFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57F2N5O4Si/c1-23-29(24(2)43(42-23)22-46-19-20-48(6,7)8)31-27(37)21-28(39-33(31)38)40-34(44)32(41-35(45)47-36(3,4)5)30(25-15-11-9-12-16-25)26-17-13-10-14-18-26/h21,25-26,30,32H,9-20,22H2,1-8H3,(H,41,45)(H,39,40,44).
What are the key properties of tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 689.97 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1-dicyclohexyl-3-[[5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,6-difluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).