[1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid

C42H64FN7O6Si2 — CID 66737918

IUPAC[1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid
SMILESCOC(C)C(=O)N1CCC(N(C(=O)O)C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)C(C)(C)C)CC1
InChIInChI=1S/C42H64FN7O6Si2/c1-29(54-5)40(51)47-16-14-33(15-17-47)49(41(52)53)38(42(2,3)4)36-24-37(48(27-55-18-20-57(6,7)8)28-56-19-21-58(9,10)11)50-39(46-36)34(26-45-50)31-22-30-23-32(43)12-13-35(30)44-25-31/h12-13,22-26,29,33,38H,14-21,27-28H2,1-11H3,(H,52,53)
InChIKeyQVROPRLOGGYMOV-UHFFFAOYSA-N
MW838.19 g/mol
LogP8.61
Rot. Bonds17

About [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid

[1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid (PubChem CID 66737918) has the molecular formula C42H64FN7O6Si2 and a molecular weight of 838.19 g/mol. Its IUPAC name is [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid
PubChem CID66737918
Molecular FormulaC42H64FN7O6Si2
Molecular Weight838.19 g/mol
Exact Mass837.44
IUPAC Name[1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid
SMILESCOC(C)C(=O)N1CCC(N(C(=O)O)C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)C(C)(C)C)CC1
InChIInChI=1S/C42H64FN7O6Si2/c1-29(54-5)40(51)47-16-14-33(15-17-47)49(41(52)53)38(42(2,3)4)36-24-37(48(27-55-18-20-57(6,7)8)28-56-19-21-58(9,10)11)50-39(46-36)34(26-45-50)31-22-30-23-32(43)12-13-35(30)44-25-31/h12-13,22-26,29,33,38H,14-21,27-28H2,1-11H3,(H,52,53)
InChIKeyQVROPRLOGGYMOV-UHFFFAOYSA-N
XLogP8.61
TPSA134.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.19
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid (CID 66737918) is [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid is COC(C)C(=O)N1CCC(N(C(=O)O)C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)C(C)(C)C)CC1.
What is the InChIKey of [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid?
The InChIKey is QVROPRLOGGYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64FN7O6Si2/c1-29(54-5)40(51)47-16-14-33(15-17-47)49(41(52)53)38(42(2,3)4)36-24-37(48(27-55-18-20-57(6,7)8)28-56-19-21-58(9,10)11)50-39(46-36)34(26-45-50)31-22-30-23-32(43)12-13-35(30)44-25-31/h12-13,22-26,29,33,38H,14-21,27-28H2,1-11H3,(H,52,53).
What are the key properties of [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid?
[1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid has a molecular weight of 838.19 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropyl]-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66737918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).