6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C24H18ClF6N7O — CID 165405795

IUPAC6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(c2cccnc2N)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C24H18ClF6N7O/c1-10-7-14(32)37-18(16(10)23(26,27)28)12-8-13-15-19(17(12)25)39-6-5-38(22(15)36-9-35-13)20(24(29,30)31)11-3-2-4-34-21(11)33/h2-4,7-9,20H,5-6H2,1H3,(H2,32,37)(H2,33,34)
InChIKeyBZLFWOHYMLMKQI-UHFFFAOYSA-N
MW569.90 g/mol
LogP5.73
Rot. Bonds3

About 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405795) has the molecular formula C24H18ClF6N7O and a molecular weight of 569.90 g/mol. Its IUPAC name is 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165405795
Molecular FormulaC24H18ClF6N7O
Molecular Weight569.90 g/mol
Exact Mass569.12
IUPAC Name6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(c2cccnc2N)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C24H18ClF6N7O/c1-10-7-14(32)37-18(16(10)23(26,27)28)12-8-13-15-19(17(12)25)39-6-5-38(22(15)36-9-35-13)20(24(29,30)31)11-3-2-4-34-21(11)33/h2-4,7-9,20H,5-6H2,1H3,(H2,32,37)(H2,33,34)
InChIKeyBZLFWOHYMLMKQI-UHFFFAOYSA-N
XLogP5.73
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.90
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405795) is 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(c2cccnc2N)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BZLFWOHYMLMKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF6N7O/c1-10-7-14(32)37-18(16(10)23(26,27)28)12-8-13-15-19(17(12)25)39-6-5-38(22(15)36-9-35-13)20(24(29,30)31)11-3-2-4-34-21(11)33/h2-4,7-9,20H,5-6H2,1H3,(H2,32,37)(H2,33,34).
What are the key properties of 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 569.90 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[1-(2-amino-3-pyridinyl)-2,2,2-trifluoroethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).