(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane

C27H27F3N6O2S — CID 157303168

IUPAC(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.S
InChIInChI=1S/C27H25F3N6O2.H2S/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-35-23(31-16-7-4-3-5-8-16)21-24(33-35)36-20-10-6-9-19(20)32-26(36)34(2)25(21)38;/h3-5,7-8,11-13,19-20,31H,6,9-10,14H2,1-2H3;1H2/t19-,20+;/m1./s1
InChIKeyBCDGPOMVWISYFS-FDOHDBATSA-N
MW556.61 g/mol
LogP4.95
Rot. Bonds6

About (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane

(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane (PubChem CID 157303168) has the molecular formula C27H27F3N6O2S and a molecular weight of 556.61 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane
PubChem CID157303168
Molecular FormulaC27H27F3N6O2S
Molecular Weight556.61 g/mol
Exact Mass556.19
IUPAC Name(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.S
InChIInChI=1S/C27H25F3N6O2.H2S/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-35-23(31-16-7-4-3-5-8-16)21-24(33-35)36-20-10-6-9-19(20)32-26(36)34(2)25(21)38;/h3-5,7-8,11-13,19-20,31H,6,9-10,14H2,1-2H3;1H2/t19-,20+;/m1./s1
InChIKeyBCDGPOMVWISYFS-FDOHDBATSA-N
XLogP4.95
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane with MolForge

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Related Compounds

Lenrispodun
CID 42639643
4-[(4-Acetylphenyl)methyl]-5-(3,4-difluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 86279223
7,8-Dihydro-2-(4-acetylbenzyl)-3-(4-fluorophenylamino)-5,7,7-trimethyl-[2H]-imidazo-[1,2-a]pyrazolo[4,3-e]pyrimidin-4(5H)-one
CID 90409046
(11R,15S)-5-anilino-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11988967
CID 11989101
CID 11989101
(11R,15S)-5-anilino-4-[[4-(4-fluorophenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 42640268
CID 42640446
CID 42640446
7-[2-(Prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983736
2-(4-Methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983740
(11R,15S)-5-benzyl-4,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 10616786
(11R,15S)-4-benzyl-8-methyl-5-phenyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 10715826
(11R)-5-anilino-8,11-dimethyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
CID 11988969

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane (CID 157303168) is (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane is CN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.S.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane?
The InChIKey is BCDGPOMVWISYFS-FDOHDBATSA-N. The full InChI is InChI=1S/C27H25F3N6O2.H2S/c1-27(29,30)22(37)17-12-11-15(13-18(17)28)14-35-23(31-16-7-4-3-5-8-16)21-24(33-35)36-20-10-6-9-19(20)32-26(36)34(2)25(21)38;/h3-5,7-8,11-13,19-20,31H,6,9-10,14H2,1-2H3;1H2/t19-,20+;/m1./s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane?
(11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane has a molecular weight of 556.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[[4-(2,2-difluoropropanoyl)-3-fluorophenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;sulfane is sourced from PubChem (CID 157303168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).