2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline

C26H31ClF4N6O — CID 170594726

IUPAC2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline
SMILESCCC1c2nc(-c3cc(NC)c(Cl)c(C)c3C(F)(F)F)c(F)c3nc(OC)nc(c23)NCCNCCC1C
InChIInChI=1S/C26H31ClF4N6O/c1-6-14-12(2)7-8-33-9-10-34-24-17-21(14)35-22(20(28)23(17)36-25(37-24)38-5)15-11-16(32-4)19(27)13(3)18(15)26(29,30)31/h11-12,14,32-33H,6-10H2,1-5H3,(H,34,36,37)
InChIKeyPLRBPBKKGGGBOD-UHFFFAOYSA-N
MW555.02 g/mol
LogP6.40
Rot. Bonds4

About 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline

2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline (PubChem CID 170594726) has the molecular formula C26H31ClF4N6O and a molecular weight of 555.02 g/mol. Its IUPAC name is 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline
PubChem CID170594726
Molecular FormulaC26H31ClF4N6O
Molecular Weight555.02 g/mol
Exact Mass554.22
IUPAC Name2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline
SMILESCCC1c2nc(-c3cc(NC)c(Cl)c(C)c3C(F)(F)F)c(F)c3nc(OC)nc(c23)NCCNCCC1C
InChIInChI=1S/C26H31ClF4N6O/c1-6-14-12(2)7-8-33-9-10-34-24-17-21(14)35-22(20(28)23(17)36-25(37-24)38-5)15-11-16(32-4)19(27)13(3)18(15)26(29,30)31/h11-12,14,32-33H,6-10H2,1-5H3,(H,34,36,37)
InChIKeyPLRBPBKKGGGBOD-UHFFFAOYSA-N
XLogP6.40
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.02
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline with MolForge

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Related Compounds

2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275376
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-4-N-[5-(diethylamino)pentan-2-yl]quinazoline-2,4-diamine
CID 87604053
6-(6-Chloro-2-methoxy-8-methyl-4-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;ethane
CID 163754498
6-[6-Chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-4-methylpyridin-2-amine;1-methylpyrrolidine
CID 164878572
8-[6-Chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinolin-2-amine;1-methylpyrrolidine
CID 164878837
3-[6-Chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxyquinazolin-7-yl]-4,5-bis(trifluoromethyl)aniline
CID 167162267
N'-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N'-methylethane-1,2-diamine
CID 168260414
7-(8-chloro-7-fluoronaphthalen-1-yl)-2-methoxy-N-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 168260660
Acetylene;6-(6-chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;1-methylpyrrolidine
CID 168962078
6-chloro-2,8-dimethyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169096853
2-Chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
CID 170423920
N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane
CID 170594239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline (CID 170594726) is 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline is CCC1c2nc(-c3cc(NC)c(Cl)c(C)c3C(F)(F)F)c(F)c3nc(OC)nc(c23)NCCNCCC1C.
What is the InChIKey of 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline?
The InChIKey is PLRBPBKKGGGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF4N6O/c1-6-14-12(2)7-8-33-9-10-34-24-17-21(14)35-22(20(28)23(17)36-25(37-24)38-5)15-11-16(32-4)19(27)13(3)18(15)26(29,30)31/h11-12,14,32-33H,6-10H2,1-5H3,(H,34,36,37).
What are the key properties of 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline?
2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline has a molecular weight of 555.02 g/mol, XLogP of 6.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170594726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).