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

C35H34F4N6O3 — CID 155092151

IUPACtert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-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@@H](NCC3CC3)c3cccc(C#N)c3)ccc2F)c1
InChIInChI=1S/C35H34F4N6O3/c1-34(2,3)48-33(47)42-20-23-7-5-9-26(15-23)45-29(17-30(44-45)35(37,38)39)32(46)43-28-16-25(12-13-27(28)36)31(41-19-21-10-11-21)24-8-4-6-22(14-24)18-40/h4-9,12-17,21,31,41H,10-11,19-20H2,1-3H3,(H,42,47)(H,43,46)/t31-/m0/s1
InChIKeyQXTZFOUNDMCHDD-HKBQPEDESA-N
MW662.69 g/mol
LogP7.27
Rot. Bonds10

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

tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 155092151) has the molecular formula C35H34F4N6O3 and a molecular weight of 662.69 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID155092151
Molecular FormulaC35H34F4N6O3
Molecular Weight662.69 g/mol
Exact Mass662.26
IUPAC Nametert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-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@@H](NCC3CC3)c3cccc(C#N)c3)ccc2F)c1
InChIInChI=1S/C35H34F4N6O3/c1-34(2,3)48-33(47)42-20-23-7-5-9-26(15-23)45-29(17-30(44-45)35(37,38)39)32(46)43-28-16-25(12-13-27(28)36)31(41-19-21-10-11-21)24-8-4-6-22(14-24)18-40/h4-9,12-17,21,31,41H,10-11,19-20H2,1-3H3,(H,42,47)(H,43,46)/t31-/m0/s1
InChIKeyQXTZFOUNDMCHDD-HKBQPEDESA-N
XLogP7.27
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 155092151) is tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-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@@H](NCC3CC3)c3cccc(C#N)c3)ccc2F)c1.
What is the InChIKey of tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is QXTZFOUNDMCHDD-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34F4N6O3/c1-34(2,3)48-33(47)42-20-23-7-5-9-26(15-23)45-29(17-30(44-45)35(37,38)39)32(46)43-28-16-25(12-13-27(28)36)31(41-19-21-10-11-21)24-8-4-6-22(14-24)18-40/h4-9,12-17,21,31,41H,10-11,19-20H2,1-3H3,(H,42,47)(H,43,46)/t31-/m0/s1.
What are the key properties of tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 662.69 g/mol, XLogP of 7.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 155092151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).