methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate

C23H30F5N5O5 — CID 170013505

IUPACmethyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)CCC1(C)C
InChIInChI=1S/C23H30F5N5O5/c1-21(2)4-5-22(24,25)15-7-11(17(34)31-15)6-13(9-29)30-18(35)14-8-12(23(26,27)28)10-33(14)19(36)16(21)32-20(37)38-3/h11-16H,4-8,10H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/t11-,12-,13+,14+,15+,16-/m1/s1
InChIKeyHSVRNTDQSCEZJS-VTMBPIDISA-N
MW551.51 g/mol
LogP1.85
Rot. Bonds1

About methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate

methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate (PubChem CID 170013505) has the molecular formula C23H30F5N5O5 and a molecular weight of 551.51 g/mol. Its IUPAC name is methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate
PubChem CID170013505
Molecular FormulaC23H30F5N5O5
Molecular Weight551.51 g/mol
Exact Mass551.22
IUPAC Namemethyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)CCC1(C)C
InChIInChI=1S/C23H30F5N5O5/c1-21(2)4-5-22(24,25)15-7-11(17(34)31-15)6-13(9-29)30-18(35)14-8-12(23(26,27)28)10-33(14)19(36)16(21)32-20(37)38-3/h11-16H,4-8,10H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/t11-,12-,13+,14+,15+,16-/m1/s1
InChIKeyHSVRNTDQSCEZJS-VTMBPIDISA-N
XLogP1.85
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ibuzatrelvir
CID 163362000
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007
WO2021250648, Example 80
CID 162396444
US11351149, Example 77
CID 165112402
US11351149, Example 95
CID 165112406
(1S,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 169283812
(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 168870655
WO2021250648, Example 77
CID 162396441
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177377314
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 177377315
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 177377316
N-[(1S,3S,6S,7R,9S,13S,19R)-3-cyano-8,8,14,14-tetramethyl-5,12,21-trioxo-4,11,20-triazatetracyclo[17.2.1.06,11.07,9]docosan-13-yl]-2,2,2-trifluoroacetamide
CID 178298099

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate?
The IUPAC name of methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate (CID 170013505) is methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate?
The canonical SMILES for methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate is COC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(F)(F)CCC1(C)C.
What is the InChIKey of methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate?
The InChIKey is HSVRNTDQSCEZJS-VTMBPIDISA-N. The full InChI is InChI=1S/C23H30F5N5O5/c1-21(2)4-5-22(24,25)15-7-11(17(34)31-15)6-13(9-29)30-18(35)14-8-12(23(26,27)28)10-33(14)19(36)16(21)32-20(37)38-3/h11-16H,4-8,10H2,1-3H3,(H,30,35)(H,31,34)(H,32,37)/t11-,12-,13+,14+,15+,16-/m1/s1.
What are the key properties of methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate?
methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate has a molecular weight of 551.51 g/mol, XLogP of 1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate is sourced from PubChem (CID 170013505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).