(4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide

C22H33Cl2N5O3Si — CID 167527308

IUPAC(4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide
SMILESC=C(C[C@H](N)C(Cl)Cl)C(=O)Nc1cnc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(O)c1
InChIInChI=1S/C22H33Cl2N5O3Si/c1-13(9-17(25)21(23)24)22(31)27-16-10-18(30)20(26-11-16)19-14(2)28-29(15(19)3)12-32-7-8-33(4,5)6/h10-11,17,21,30H,1,7-9,12,25H2,2-6H3,(H,27,31)/t17-/m0/s1
InChIKeyHSDZMTIOOCMJCH-KRWDZBQOSA-N
MW514.53 g/mol
LogP4.60
Rot. Bonds11

About (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide

(4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide (PubChem CID 167527308) has the molecular formula C22H33Cl2N5O3Si and a molecular weight of 514.53 g/mol. Its IUPAC name is (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide.

Molecular Properties

Compound Name(4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide
PubChem CID167527308
Molecular FormulaC22H33Cl2N5O3Si
Molecular Weight514.53 g/mol
Exact Mass513.17
IUPAC Name(4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide
SMILESC=C(C[C@H](N)C(Cl)Cl)C(=O)Nc1cnc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(O)c1
InChIInChI=1S/C22H33Cl2N5O3Si/c1-13(9-17(25)21(23)24)22(31)27-16-10-18(30)20(26-11-16)19-14(2)28-29(15(19)3)12-32-7-8-33(4,5)6/h10-11,17,21,30H,1,7-9,12,25H2,2-6H3,(H,27,31)/t17-/m0/s1
InChIKeyHSDZMTIOOCMJCH-KRWDZBQOSA-N
XLogP4.60
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,3-dicyclopropyl-N-[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enamide
CID 169015658
[(1S)-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamic acid
CID 174057842
2-amino-3,3-dicyclopropyl-N-[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 169015657
2-amino-3,3-dicyclopropyl-N-[4-(difluoromethyl)-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]prop-2-enamide
CID 169015688
tert-butyl N-[(1S)-1-cycloheptyl-2-[[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-2-oxoethyl]carbamate
CID 167525679
2-amino-N-[4-amino-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-6-fluoro-2-pyridinyl]-3,3-dicyclohexylpropanamide
CID 175433325
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(2S)-3-(5-bromo-2-chlorophenyl)-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxopropan-2-yl]carbamate
CID 165108963
N-[(2S)-6,6-dichloro-1-[[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-1-oxohexan-2-yl]-2-(2-methoxyethyl)pyrazole-3-carboxamide
CID 167527698
tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
CID 175152188
N-[(2S)-1,1-dicyclopropyl-3-[[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168869057
tert-butyl N-[4-[5-ethenyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]carbamate
CID 151832153
methyl 5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carboxylate
CID 170590267

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide?
The IUPAC name of (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide (CID 167527308) is (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide.
What is the SMILES notation for (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide?
The canonical SMILES for (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide is C=C(C[C@H](N)C(Cl)Cl)C(=O)Nc1cnc(-c2c(C)nn(COCC[Si](C)(C)C)c2C)c(O)c1.
What is the InChIKey of (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide?
The InChIKey is HSDZMTIOOCMJCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33Cl2N5O3Si/c1-13(9-17(25)21(23)24)22(31)27-16-10-18(30)20(26-11-16)19-14(2)28-29(15(19)3)12-32-7-8-33(4,5)6/h10-11,17,21,30H,1,7-9,12,25H2,2-6H3,(H,27,31)/t17-/m0/s1.
What are the key properties of (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide?
(4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide has a molecular weight of 514.53 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5,5-dichloro-N-[6-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5-hydroxy-3-pyridinyl]-2-methylidenepentanamide is sourced from PubChem (CID 167527308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).