tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C35H37F4N5O5S — CID 175579512

IUPACtert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)(c3ccncc3)S(C)(=O)=O)ccc2F)c1
InChIInChI=1S/C35H37F4N5O5S/c1-33(2,3)49-32(46)41-21-23-6-5-7-26(18-23)44-29(20-30(43-44)35(37,38)39)31(45)42-28-19-25(10-11-27(28)36)34(50(4,47)48,15-12-22-8-9-22)24-13-16-40-17-14-24/h5-7,10-11,13-14,16-20,22H,8-9,12,15,21H2,1-4H3,(H,41,46)(H,42,45)
InChIKeyAYQNQGAAUWSIIE-UHFFFAOYSA-N
MW715.77 g/mol
LogP7.18
Rot. Bonds11

About tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 175579512) has the molecular formula C35H37F4N5O5S and a molecular weight of 715.77 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID175579512
Molecular FormulaC35H37F4N5O5S
Molecular Weight715.77 g/mol
Exact Mass715.25
IUPAC Nametert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)(c3ccncc3)S(C)(=O)=O)ccc2F)c1
InChIInChI=1S/C35H37F4N5O5S/c1-33(2,3)49-32(46)41-21-23-6-5-7-26(18-23)44-29(20-30(43-44)35(37,38)39)31(45)42-28-19-25(10-11-27(28)36)34(50(4,47)48,15-12-22-8-9-22)24-13-16-40-17-14-24/h5-7,10-11,13-14,16-20,22H,8-9,12,15,21H2,1-4H3,(H,41,46)(H,42,45)
InChIKeyAYQNQGAAUWSIIE-UHFFFAOYSA-N
XLogP7.18
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.77
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 175579512) is tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)(c3ccncc3)S(C)(=O)=O)ccc2F)c1.
What is the InChIKey of tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is AYQNQGAAUWSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N5O5S/c1-33(2,3)49-32(46)41-21-23-6-5-7-26(18-23)44-29(20-30(43-44)35(37,38)39)31(45)42-28-19-25(10-11-27(28)36)34(50(4,47)48,15-12-22-8-9-22)24-13-16-40-17-14-24/h5-7,10-11,13-14,16-20,22H,8-9,12,15,21H2,1-4H3,(H,41,46)(H,42,45).
What are the key properties of tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 715.77 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 175579512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).