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

C25H31F2N7O4S — CID 151116040

IUPACtert-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
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1N1CCNCC(C)(O)C1
InChIInChI=1S/C25H31F2N7O4S/c1-24(2,3)38-23(36)32-21-18(31-20(39-21)17-14(26)7-6-8-15(17)27)19(35)30-16-11-29-33(5)22(16)34-10-9-28-12-25(4,37)13-34/h6-8,11,28,37H,9-10,12-13H2,1-5H3,(H,30,35)(H,32,36)
InChIKeyMRDZCIHDJLDJQP-UHFFFAOYSA-N
MW563.63 g/mol
LogP3.58
Rot. Bonds5

About 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

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 (PubChem CID 151116040) has the molecular formula C25H31F2N7O4S and a molecular weight of 563.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID151116040
Molecular FormulaC25H31F2N7O4S
Molecular Weight563.63 g/mol
Exact Mass563.21
IUPAC Nametert-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
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1N1CCNCC(C)(O)C1
InChIInChI=1S/C25H31F2N7O4S/c1-24(2,3)38-23(36)32-21-18(31-20(39-21)17-14(26)7-6-8-15(17)27)19(35)30-16-11-29-33(5)22(16)34-10-9-28-12-25(4,37)13-34/h6-8,11,28,37H,9-10,12-13H2,1-5H3,(H,30,35)(H,32,36)
InChIKeyMRDZCIHDJLDJQP-UHFFFAOYSA-N
XLogP3.58
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539716
tert-butyl N-[4-[(5-chloro-1-methylpyrazol-4-yl)carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86713771
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-[4-[[5-(4-azidocyclohexyl)-1-methylpyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 86658428
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 74983215
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
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539404
2-(2,6-difluorophenyl)-N-[5-[4,4-difluoro-5-(3,3,3-trifluoro-2-oxopropyl)azepan-1-yl]-1-methylpyrazol-4-yl]-5-methyl-1,3-thiazole-4-carboxamide
CID 58464765
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-2-(2,6-difluorophenyl)-N-[5-(3-fluoropyrrolidin-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 67437258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2NC(=O)OC(C)(C)C)c1N1CCNCC(C)(O)C1.
What is the InChIKey of 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?
The InChIKey is MRDZCIHDJLDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O4S/c1-24(2,3)38-23(36)32-21-18(31-20(39-21)17-14(26)7-6-8-15(17)27)19(35)30-16-11-29-33(5)22(16)34-10-9-28-12-25(4,37)13-34/h6-8,11,28,37H,9-10,12-13H2,1-5H3,(H,30,35)(H,32,36).
What are the key properties of 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?
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 has a molecular weight of 563.63 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151116040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).