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

C20H19ClF3N5O2 — CID 165405836

IUPAC2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(C)CO)c1C(F)(F)F
InChIInChI=1S/C20H19ClF3N5O2/c1-9-5-13(25)28-17(15(9)20(22,23)24)11-6-12-14-18(16(11)21)31-4-3-29(10(2)7-30)19(14)27-8-26-12/h5-6,8,10,30H,3-4,7H2,1-2H3,(H2,25,28)
InChIKeyFSZOWACJNQYYML-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.83
Rot. Bonds3

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

2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol (PubChem CID 165405836) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol.

Molecular Properties

Compound Name2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol
PubChem CID165405836
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(C)CO)c1C(F)(F)F
InChIInChI=1S/C20H19ClF3N5O2/c1-9-5-13(25)28-17(15(9)20(22,23)24)11-6-12-14-18(16(11)21)31-4-3-29(10(2)7-30)19(14)27-8-26-12/h5-6,8,10,30H,3-4,7H2,1-2H3,(H2,25,28)
InChIKeyFSZOWACJNQYYML-UHFFFAOYSA-N
XLogP3.83
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol?
The IUPAC name of 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol (CID 165405836) is 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol.
What is the SMILES notation for 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol?
The canonical SMILES for 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol is Cc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(C)CO)c1C(F)(F)F.
What is the InChIKey of 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol?
The InChIKey is FSZOWACJNQYYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-9-5-13(25)28-17(15(9)20(22,23)24)11-6-12-14-18(16(11)21)31-4-3-29(10(2)7-30)19(14)27-8-26-12/h5-6,8,10,30H,3-4,7H2,1-2H3,(H2,25,28).
What are the key properties of 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol?
2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol has a molecular weight of 453.85 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]propan-1-ol is sourced from PubChem (CID 165405836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).