(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

C27H25F3N6O2 — CID 59548043

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
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C27H25F3N6O2/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/t19-,20+/m1/s1
InChIKeyZPAWMKAGGPYAQJ-UXHICEINSA-N
MW522.53 g/mol
LogP4.83
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

(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 (PubChem CID 59548043) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 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.

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
PubChem CID59548043
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
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
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C27H25F3N6O2/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/t19-,20+/m1/s1
InChIKeyZPAWMKAGGPYAQJ-UXHICEINSA-N
XLogP4.83
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.83
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 with MolForge

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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?
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 (CID 59548043) 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.
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?
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 is CN1C(=O)c2c(nn(Cc3ccc(C(=O)C(C)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
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?
The InChIKey is ZPAWMKAGGPYAQJ-UXHICEINSA-N. The full InChI is InChI=1S/C27H25F3N6O2/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/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?
(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 has a molecular weight of 522.53 g/mol, XLogP of 4.83, 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 is sourced from PubChem (CID 59548043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).