tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C35H34F4N6O4 — CID 126689470

IUPACtert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-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(O)c3cc(C#N)cc(C4CC4CN)c3)ccc2F)c1
InChIInChI=1S/C35H34F4N6O4/c1-34(2,3)49-33(48)42-18-19-5-4-6-25(11-19)45-29(15-30(44-45)35(37,38)39)32(47)43-28-14-21(7-8-27(28)36)31(46)23-10-20(16-40)9-22(12-23)26-13-24(26)17-41/h4-12,14-15,24,26,31,46H,13,17-18,41H2,1-3H3,(H,42,48)(H,43,47)
InChIKeyTYYOEWHAMVKFTP-UHFFFAOYSA-N
MW678.69 g/mol
LogP6.32
Rot. Bonds9

About tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126689470) has the molecular formula C35H34F4N6O4 and a molecular weight of 678.69 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126689470
Molecular FormulaC35H34F4N6O4
Molecular Weight678.69 g/mol
Exact Mass678.26
IUPAC Nametert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-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(O)c3cc(C#N)cc(C4CC4CN)c3)ccc2F)c1
InChIInChI=1S/C35H34F4N6O4/c1-34(2,3)49-33(48)42-18-19-5-4-6-25(11-19)45-29(15-30(44-45)35(37,38)39)32(47)43-28-14-21(7-8-27(28)36)31(46)23-10-20(16-40)9-22(12-23)26-13-24(26)17-41/h4-12,14-15,24,26,31,46H,13,17-18,41H2,1-3H3,(H,42,48)(H,43,47)
InChIKeyTYYOEWHAMVKFTP-UHFFFAOYSA-N
XLogP6.32
TPSA155.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-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-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 126689470) is tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-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(O)c3cc(C#N)cc(C4CC4CN)c3)ccc2F)c1.
What is the InChIKey of tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is TYYOEWHAMVKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N6O4/c1-34(2,3)49-33(48)42-18-19-5-4-6-25(11-19)45-29(15-30(44-45)35(37,38)39)32(47)43-28-14-21(7-8-27(28)36)31(46)23-10-20(16-40)9-22(12-23)26-13-24(26)17-41/h4-12,14-15,24,26,31,46H,13,17-18,41H2,1-3H3,(H,42,48)(H,43,47).
What are the key properties of tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 678.69 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126689470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).