[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

C21H25F5N4O3 — CID 171350838

IUPAC[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C21H25F5N4O3/c1-12(31)30-13-10-27-15(29-16(32)33-11-18(4-5-18)21(24,25)26)28-14(13)19(17(30,2)3)6-8-20(22,23)9-7-19/h10H,4-9,11H2,1-3H3,(H,27,28,29,32)
InChIKeyXEGSXAZIAWXAJO-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.96
Rot. Bonds3

About [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate

[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (PubChem CID 171350838) has the molecular formula C21H25F5N4O3 and a molecular weight of 476.45 g/mol. Its IUPAC name is [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.

Molecular Properties

Compound Name[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
PubChem CID171350838
Molecular FormulaC21H25F5N4O3
Molecular Weight476.45 g/mol
Exact Mass476.18
IUPAC Name[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate
SMILESCC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIInChI=1S/C21H25F5N4O3/c1-12(31)30-13-10-27-15(29-16(32)33-11-18(4-5-18)21(24,25)26)28-14(13)19(17(30,2)3)6-8-20(22,23)9-7-19/h10H,4-9,11H2,1-3H3,(H,27,28,29,32)
InChIKeyXEGSXAZIAWXAJO-UHFFFAOYSA-N
XLogP4.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The IUPAC name of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate (CID 171350838) is [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate.
What is the SMILES notation for [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The canonical SMILES for [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is CC(=O)N1c2cnc(NC(=O)OCC3(C(F)(F)F)CC3)nc2C2(CCC(F)(F)CC2)C1(C)C.
What is the InChIKey of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
The InChIKey is XEGSXAZIAWXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N4O3/c1-12(31)30-13-10-27-15(29-16(32)33-11-18(4-5-18)21(24,25)26)28-14(13)19(17(30,2)3)6-8-20(22,23)9-7-19/h10H,4-9,11H2,1-3H3,(H,27,28,29,32).
What are the key properties of [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate?
[1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate has a molecular weight of 476.45 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethyl)cyclopropyl]methyl N-(5'-acetyl-4,4-difluoro-6',6'-dimethylspiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-2'-yl)carbamate is sourced from PubChem (CID 171350838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).