6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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

C25H23ClF3N7O — CID 165405673

IUPAC6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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(C)(C)c2cccnc2N)c1C(F)(F)F
InChIInChI=1S/C25H23ClF3N7O/c1-12-9-16(30)35-20(18(12)25(27,28)29)13-10-15-17-21(19(13)26)37-8-7-36(23(17)34-11-33-15)24(2,3)14-5-4-6-32-22(14)31/h4-6,9-11H,7-8H2,1-3H3,(H2,30,35)(H2,31,32)
InChIKeyZYFXSNFNBTYTSO-UHFFFAOYSA-N
MW529.95 g/mol
LogP5.37
Rot. Bonds3

About 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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 165405673) has the molecular formula C25H23ClF3N7O and a molecular weight of 529.95 g/mol. Its IUPAC name is 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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 CID165405673
Molecular FormulaC25H23ClF3N7O
Molecular Weight529.95 g/mol
Exact Mass529.16
IUPAC Name6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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(C)(C)c2cccnc2N)c1C(F)(F)F
InChIInChI=1S/C25H23ClF3N7O/c1-12-9-16(30)35-20(18(12)25(27,28)29)13-10-15-17-21(19(13)26)37-8-7-36(23(17)34-11-33-15)24(2,3)14-5-4-6-32-22(14)31/h4-6,9-11H,7-8H2,1-3H3,(H2,30,35)(H2,31,32)
InChIKeyZYFXSNFNBTYTSO-UHFFFAOYSA-N
XLogP5.37
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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 165405673) is 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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(C)(C)c2cccnc2N)c1C(F)(F)F.
What is the InChIKey of 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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 ZYFXSNFNBTYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O/c1-12-9-16(30)35-20(18(12)25(27,28)29)13-10-15-17-21(19(13)26)37-8-7-36(23(17)34-11-33-15)24(2,3)14-5-4-6-32-22(14)31/h4-6,9-11H,7-8H2,1-3H3,(H2,30,35)(H2,31,32).
What are the key properties of 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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-[2-(2-amino-3-pyridinyl)propan-2-yl]-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 529.95 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[2-(2-amino-3-pyridinyl)propan-2-yl]-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 165405673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).