tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

C37H44FN7O5S — CID 58464836

IUPACtert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCc1cc(C2CC2)cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)OC(C)(C)C)s2)c1F
InChIInChI=1S/C37H44FN7O5S/c1-22-18-25(24-13-14-24)19-27(29(22)38)32-42-30(33(51-32)43-36(48)50-37(2,3)4)31(46)41-28-20-39-44(5)34(28)45-16-9-12-26(15-17-45)40-35(47)49-21-23-10-7-6-8-11-23/h6-8,10-11,18-20,24,26H,9,12-17,21H2,1-5H3,(H,40,47)(H,41,46)(H,43,48)/t26-/m1/s1
InChIKeyTWKWMWIYWNDYBR-AREMUKBSSA-N
MW717.87 g/mol
LogP7.75
Rot. Bonds9

About tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (PubChem CID 58464836) has the molecular formula C37H44FN7O5S and a molecular weight of 717.87 g/mol. Its IUPAC name is tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
PubChem CID58464836
Molecular FormulaC37H44FN7O5S
Molecular Weight717.87 g/mol
Exact Mass717.31
IUPAC Nametert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
SMILESCc1cc(C2CC2)cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)OC(C)(C)C)s2)c1F
InChIInChI=1S/C37H44FN7O5S/c1-22-18-25(24-13-14-24)19-27(29(22)38)32-42-30(33(51-32)43-36(48)50-37(2,3)4)31(46)41-28-20-39-44(5)34(28)45-16-9-12-26(15-17-45)40-35(47)49-21-23-10-7-6-8-11-23/h6-8,10-11,18-20,24,26H,9,12-17,21H2,1-5H3,(H,40,47)(H,41,46)(H,43,48)/t26-/m1/s1
InChIKeyTWKWMWIYWNDYBR-AREMUKBSSA-N
XLogP7.75
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 58464904
[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid
CID 123255427
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-[(4R)-4-(2,2,2-trifluoroethylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680098
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[1-methyl-5-(2,3,6,7-tetrahydroazepin-1-yl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86680034
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 58465102
tert-butyl N-[2-(2-fluorophenyl)-4-[[1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxabicyclo[3.2.1]octan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86713802
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-3-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 86726652
tert-butyl N-[2-(2,6-difluorophenyl)-4-[[5-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 151116040
tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 162546105
5-amino-N-[5-[(4S)-4-(2,2-difluoroethylamino)azepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 155525211
tert-butyl N-[2-bromo-4-[[1-(2,2-difluoroethyl)-5-[(4R)-4-hydroxyazepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate
CID 129411114
tert-butyl N-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86658428

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate (CID 58464836) is tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is Cc1cc(C2CC2)cc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)OC(C)(C)C)s2)c1F.
What is the InChIKey of tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
The InChIKey is TWKWMWIYWNDYBR-AREMUKBSSA-N. The full InChI is InChI=1S/C37H44FN7O5S/c1-22-18-25(24-13-14-24)19-27(29(22)38)32-42-30(33(51-32)43-36(48)50-37(2,3)4)31(46)41-28-20-39-44(5)34(28)45-16-9-12-26(15-17-45)40-35(47)49-21-23-10-7-6-8-11-23/h6-8,10-11,18-20,24,26H,9,12-17,21H2,1-5H3,(H,40,47)(H,41,46)(H,43,48)/t26-/m1/s1.
What are the key properties of tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 717.87 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-cyclopropyl-2-fluoro-3-methylphenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 58464836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).