tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate

C31H33ClF2N10O3S2 — CID 170352679

IUPACtert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
SMILESCSc1nc(N2Cc3c(Cl)c(C(=O)N(C)C)nn3CC(F)(F)C2)c(C#N)c(N2CC3(CCc4sc(NC(=O)OC(C)(C)C)c(C#N)c43)C2)n1
InChIInChI=1S/C31H33ClF2N10O3S2/c1-29(2,3)47-28(46)39-25-16(9-35)20-19(49-25)7-8-30(20)12-43(13-30)24-17(10-36)23(37-27(38-24)48-6)42-11-18-21(32)22(26(45)41(4)5)40-44(18)15-31(33,34)14-42/h7-8,11-15H2,1-6H3,(H,39,46)
InChIKeyXHKIBDHUVAQLSG-UHFFFAOYSA-N
MW731.25 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate

tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate (PubChem CID 170352679) has the molecular formula C31H33ClF2N10O3S2 and a molecular weight of 731.25 g/mol. Its IUPAC name is tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
PubChem CID170352679
Molecular FormulaC31H33ClF2N10O3S2
Molecular Weight731.25 g/mol
Exact Mass730.18
IUPAC Nametert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate
SMILESCSc1nc(N2Cc3c(Cl)c(C(=O)N(C)C)nn3CC(F)(F)C2)c(C#N)c(N2CC3(CCc4sc(NC(=O)OC(C)(C)C)c(C#N)c43)C2)n1
InChIInChI=1S/C31H33ClF2N10O3S2/c1-29(2,3)47-28(46)39-25-16(9-35)20-19(49-25)7-8-30(20)12-43(13-30)24-17(10-36)23(37-27(38-24)48-6)42-11-18-21(32)22(26(45)41(4)5)40-44(18)15-31(33,34)14-42/h7-8,11-15H2,1-6H3,(H,39,46)
InChIKeyXHKIBDHUVAQLSG-UHFFFAOYSA-N
XLogP5.26
TPSA156.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate (CID 170352679) is tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate is CSc1nc(N2Cc3c(Cl)c(C(=O)N(C)C)nn3CC(F)(F)C2)c(C#N)c(N2CC3(CCc4sc(NC(=O)OC(C)(C)C)c(C#N)c43)C2)n1.
What is the InChIKey of tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
The InChIKey is XHKIBDHUVAQLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N10O3S2/c1-29(2,3)47-28(46)39-25-16(9-35)20-19(49-25)7-8-30(20)12-43(13-30)24-17(10-36)23(37-27(38-24)48-6)42-11-18-21(32)22(26(45)41(4)5)40-44(18)15-31(33,34)14-42/h7-8,11-15H2,1-6H3,(H,39,46).
What are the key properties of tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate?
tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate has a molecular weight of 731.25 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1'-[6-[3-chloro-2-(dimethylcarbamoyl)-7,7-difluoro-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-cyano-2-methylsulfanylpyrimidin-4-yl]-3-cyanospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-2-yl]carbamate is sourced from PubChem (CID 170352679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).