[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate

C25H39FN4O4 — CID 70936328

IUPAC[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
SMILESCC(C)COc1c(C(=O)N[C@H]2C3CCCC(C3)CC2COC(N)=O)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C25H39FN4O4/c1-16(2)13-33-23-20(12-28-30(23)9-8-25(3,4)15-26)22(31)29-21-18-7-5-6-17(10-18)11-19(21)14-34-24(27)32/h8-9,12,16-19,21H,5-7,10-11,13-15H2,1-4H3,(H2,27,32)(H,29,31)/b9-8+/t17?,18?,19?,21-/m0/s1
InChIKeyQMZMMLAOHUIJNA-RUIGFDHCSA-N
MW478.61 g/mol
LogP4.40
Rot. Bonds10

About [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate

[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate (PubChem CID 70936328) has the molecular formula C25H39FN4O4 and a molecular weight of 478.61 g/mol. Its IUPAC name is [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate.

Molecular Properties

Compound Name[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
PubChem CID70936328
Molecular FormulaC25H39FN4O4
Molecular Weight478.61 g/mol
Exact Mass478.30
IUPAC Name[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate
SMILESCC(C)COc1c(C(=O)N[C@H]2C3CCCC(C3)CC2COC(N)=O)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C25H39FN4O4/c1-16(2)13-33-23-20(12-28-30(23)9-8-25(3,4)15-26)22(31)29-21-18-7-5-6-17(10-18)11-19(21)14-34-24(27)32/h8-9,12,16-19,21H,5-7,10-11,13-15H2,1-4H3,(H2,27,32)(H,29,31)/b9-8+/t17?,18?,19?,21-/m0/s1
InChIKeyQMZMMLAOHUIJNA-RUIGFDHCSA-N
XLogP4.40
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?
The IUPAC name of [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate (CID 70936328) is [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate.
What is the SMILES notation for [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?
The canonical SMILES for [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate is CC(C)COc1c(C(=O)N[C@H]2C3CCCC(C3)CC2COC(N)=O)cnn1/C=C/C(C)(C)CF.
What is the InChIKey of [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?
The InChIKey is QMZMMLAOHUIJNA-RUIGFDHCSA-N. The full InChI is InChI=1S/C25H39FN4O4/c1-16(2)13-33-23-20(12-28-30(23)9-8-25(3,4)15-26)22(31)29-21-18-7-5-6-17(10-18)11-19(21)14-34-24(27)32/h8-9,12,16-19,21H,5-7,10-11,13-15H2,1-4H3,(H2,27,32)(H,29,31)/b9-8+/t17?,18?,19?,21-/m0/s1.
What are the key properties of [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate?
[(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate has a molecular weight of 478.61 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]methyl carbamate is sourced from PubChem (CID 70936328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).