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 143817794

IUPAC5-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=NC1CCCC12
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
InChIKeyRCLWVLKPEBGCLJ-UHFFFAOYSA-N
MW557.58 g/mol
LogP5.94
Rot. Bonds5

About 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

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 143817794) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is 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 Name5-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 CID143817794
Molecular FormulaC30H26F3N7O
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name5-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=NC1CCCC12
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
InChIKeyRCLWVLKPEBGCLJ-UHFFFAOYSA-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 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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Related Compounds

Lenrispodun
CID 42639643
Lenrispodun Phosphate
CID 72704434
N-{1-(4-Cyclopropyl-2-Fluorophenyl)-3-[1-(Propan-2-Yl)piperidin-4-Yl]-1h-Pyrazol-5-Yl}pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 68357894
(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11988837
(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-(5-fluoro-2-pyridinyl)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 42639959
(11R,15S)-5-anilino-4-[[4-(3-fluoro-2-pyridinyl)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 42640117
(11R,15S)-5-anilino-4-[[4-(4-fluoro-2-pyridinyl)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 42640266
(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-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006

Frequently Asked Questions

What is the IUPAC name of 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 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 143817794) is 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 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 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=NC1CCCC12.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 143817794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).