(11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C30H26F3N7O — CID 42640115

IUPAC(11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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(-c4ccc(C(F)(F)F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C30H26F3N7O/c1-38-28(41)25-26(35-21-6-3-2-4-7-21)39(37-27(25)40-24-9-5-8-23(24)36-29(38)40)17-18-10-12-19(13-11-18)22-15-14-20(16-34-22)30(31,32)33/h2-4,6-7,10-16,23-24,35H,5,8-9,17H2,1H3/t23-,24+/m1/s1
InChIKeyRCLWVLKPEBGCLJ-RPWUZVMVSA-N
MW557.58 g/mol
LogP5.94
Rot. Bonds5

About (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 42640115) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID42640115
Molecular FormulaC30H26F3N7O
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name(11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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(-c4ccc(C(F)(F)F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C30H26F3N7O/c1-38-28(41)25-26(35-21-6-3-2-4-7-21)39(37-27(25)40-24-9-5-8-23(24)36-29(38)40)17-18-10-12-19(13-11-18)22-15-14-20(16-34-22)30(31,32)33/h2-4,6-7,10-16,23-24,35H,5,8-9,17H2,1H3/t23-,24+/m1/s1
InChIKeyRCLWVLKPEBGCLJ-RPWUZVMVSA-N
XLogP5.94
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 42640115) is (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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(-c4ccc(C(F)(F)F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is RCLWVLKPEBGCLJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-38-28(41)25-26(35-21-6-3-2-4-7-21)39(37-27(25)40-24-9-5-8-23(24)36-29(38)40)17-18-10-12-19(13-11-18)22-15-14-20(16-34-22)30(31,32)33/h2-4,6-7,10-16,23-24,35H,5,8-9,17H2,1H3/t23-,24+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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 557.58 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-8-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]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 42640115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).