tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

C35H38N6O3 — CID 126681686

IUPACtert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C#N)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C35H38N6O3/c1-23-16-31(41(40-23)30-13-6-9-26(18-30)22-38-34(43)44-35(2,3)4)33(42)39-29-12-7-11-28(19-29)32(37-21-24-14-15-24)27-10-5-8-25(17-27)20-36/h5-13,16-19,24,32,37H,14-15,21-22H2,1-4H3,(H,38,43)(H,39,42)
InChIKeyMCEMYFZCLIIDHP-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.42
Rot. Bonds10

About tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126681686) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126681686
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC Nametert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C#N)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C35H38N6O3/c1-23-16-31(41(40-23)30-13-6-9-26(18-30)22-38-34(43)44-35(2,3)4)33(42)39-29-12-7-11-28(19-29)32(37-21-24-14-15-24)27-10-5-8-25(17-27)20-36/h5-13,16-19,24,32,37H,14-15,21-22H2,1-4H3,(H,38,43)(H,39,42)
InChIKeyMCEMYFZCLIIDHP-UHFFFAOYSA-N
XLogP6.42
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681630
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665656
tert-butyl N-[[3-[5-[[3-(2-cyano-1-phenylethyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681583
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665532
[3-[(cyclopropylmethylamino)-[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]methanesulfinic acid
CID 135323731
tert-butyl N-[[3-[5-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (CID 126681686) is tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C#N)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is MCEMYFZCLIIDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-23-16-31(41(40-23)30-13-6-9-26(18-30)22-38-34(43)44-35(2,3)4)33(42)39-29-12-7-11-28(19-29)32(37-21-24-14-15-24)27-10-5-8-25(17-27)20-36/h5-13,16-19,24,32,37H,14-15,21-22H2,1-4H3,(H,38,43)(H,39,42).
What are the key properties of tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 590.73 g/mol, XLogP of 6.42, 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-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126681686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).