5-[[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]methyl]pyridin-3-ol

C23H18ClF3N6O2 — CID 165405629

IUPAC5-[[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]methyl]pyridin-3-ol
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4Cc2cncc(O)c2)c1C(F)(F)F
InChIInChI=1S/C23H18ClF3N6O2/c1-11-4-16(28)32-20(18(11)23(25,26)27)14-6-15-17-21(19(14)24)35-3-2-33(22(17)31-10-30-15)9-12-5-13(34)8-29-7-12/h4-8,10,34H,2-3,9H2,1H3,(H2,28,32)
InChIKeyDZBNCXIALBCYIS-UHFFFAOYSA-N
MW502.88 g/mol
LogP4.75
Rot. Bonds3

About 5-[[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]methyl]pyridin-3-ol

5-[[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]methyl]pyridin-3-ol (PubChem CID 165405629) has the molecular formula C23H18ClF3N6O2 and a molecular weight of 502.88 g/mol. Its IUPAC name is 5-[[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]methyl]pyridin-3-ol.

Molecular Properties

Compound Name5-[[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]methyl]pyridin-3-ol
PubChem CID165405629
Molecular FormulaC23H18ClF3N6O2
Molecular Weight502.88 g/mol
Exact Mass502.11
IUPAC Name5-[[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]methyl]pyridin-3-ol
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4Cc2cncc(O)c2)c1C(F)(F)F
InChIInChI=1S/C23H18ClF3N6O2/c1-11-4-16(28)32-20(18(11)23(25,26)27)14-6-15-17-21(19(14)24)35-3-2-33(22(17)31-10-30-15)9-12-5-13(34)8-29-7-12/h4-8,10,34H,2-3,9H2,1H3,(H2,28,32)
InChIKeyDZBNCXIALBCYIS-UHFFFAOYSA-N
XLogP4.75
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[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]methyl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[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]methyl]pyridin-3-ol?
The IUPAC name of 5-[[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]methyl]pyridin-3-ol (CID 165405629) is 5-[[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]methyl]pyridin-3-ol.
What is the SMILES notation for 5-[[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]methyl]pyridin-3-ol?
The canonical SMILES for 5-[[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]methyl]pyridin-3-ol is Cc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4Cc2cncc(O)c2)c1C(F)(F)F.
What is the InChIKey of 5-[[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]methyl]pyridin-3-ol?
The InChIKey is DZBNCXIALBCYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O2/c1-11-4-16(28)32-20(18(11)23(25,26)27)14-6-15-17-21(19(14)24)35-3-2-33(22(17)31-10-30-15)9-12-5-13(34)8-29-7-12/h4-8,10,34H,2-3,9H2,1H3,(H2,28,32).
What are the key properties of 5-[[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]methyl]pyridin-3-ol?
5-[[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]methyl]pyridin-3-ol has a molecular weight of 502.88 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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]methyl]pyridin-3-ol is sourced from PubChem (CID 165405629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).