2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide

C31H51FN6O2Si — CID 175433325

IUPAC2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1c(N)cc(NC(=O)C(N)C(C2CCCCC2)C2CCCCC2)nc1F
InChIInChI=1S/C31H51FN6O2Si/c1-20-26(21(2)38(37-20)19-40-16-17-41(3,4)5)28-24(33)18-25(35-30(28)32)36-31(39)29(34)27(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h18,22-23,27,29H,6-17,19,34H2,1-5H3,(H3,33,35,36,39)
InChIKeyJUQUNLUDYHFYPE-UHFFFAOYSA-N
MW586.87 g/mol
LogP6.64
Rot. Bonds11

About 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide

2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide (PubChem CID 175433325) has the molecular formula C31H51FN6O2Si and a molecular weight of 586.87 g/mol. Its IUPAC name is 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide.

Molecular Properties

Compound Name2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide
PubChem CID175433325
Molecular FormulaC31H51FN6O2Si
Molecular Weight586.87 g/mol
Exact Mass586.38
IUPAC Name2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1c(N)cc(NC(=O)C(N)C(C2CCCCC2)C2CCCCC2)nc1F
InChIInChI=1S/C31H51FN6O2Si/c1-20-26(21(2)38(37-20)19-40-16-17-41(3,4)5)28-24(33)18-25(35-30(28)32)36-31(39)29(34)27(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h18,22-23,27,29H,6-17,19,34H2,1-5H3,(H3,33,35,36,39)
InChIKeyJUQUNLUDYHFYPE-UHFFFAOYSA-N
XLogP6.64
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 56.64
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide?
The IUPAC name of 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide (CID 175433325) is 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide.
What is the SMILES notation for 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide?
The canonical SMILES for 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1c(N)cc(NC(=O)C(N)C(C2CCCCC2)C2CCCCC2)nc1F.
What is the InChIKey of 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide?
The InChIKey is JUQUNLUDYHFYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51FN6O2Si/c1-20-26(21(2)38(37-20)19-40-16-17-41(3,4)5)28-24(33)18-25(35-30(28)32)36-31(39)29(34)27(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h18,22-23,27,29H,6-17,19,34H2,1-5H3,(H3,33,35,36,39).
What are the key properties of 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide?
2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide has a molecular weight of 586.87 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide is sourced from PubChem (CID 175433325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).