3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile

C20H16ClF3N6O — CID 174189586

IUPAC3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(CCC#N)C=CO3)c1C(F)(F)F
InChIInChI=1S/C20H16ClF3N6O/c1-10-7-13(26)29-17(15(10)20(22,23)24)11-8-12-14-18(16(11)21)27-9-28-19(14)30(4-2-3-25)5-6-31-12/h5-8,27H,2,4,9H2,1H3,(H2,26,29)
InChIKeyRXSDWJMNTXKHCV-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.52
Rot. Bonds3

About 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile

3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile (PubChem CID 174189586) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile
PubChem CID174189586
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(CCC#N)C=CO3)c1C(F)(F)F
InChIInChI=1S/C20H16ClF3N6O/c1-10-7-13(26)29-17(15(10)20(22,23)24)11-8-12-14-18(16(11)21)27-9-28-19(14)30(4-2-3-25)5-6-31-12/h5-8,27H,2,4,9H2,1H3,(H2,26,29)
InChIKeyRXSDWJMNTXKHCV-UHFFFAOYSA-N
XLogP4.52
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile?
The IUPAC name of 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile (CID 174189586) is 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile.
What is the SMILES notation for 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile?
The canonical SMILES for 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile is Cc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(CCC#N)C=CO3)c1C(F)(F)F.
What is the InChIKey of 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile?
The InChIKey is RXSDWJMNTXKHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c1-10-7-13(26)29-17(15(10)20(22,23)24)11-8-12-14-18(16(11)21)27-9-28-19(14)30(4-2-3-25)5-6-31-12/h5-8,27H,2,4,9H2,1H3,(H2,26,29).
What are the key properties of 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile?
3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile has a molecular weight of 448.84 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propanenitrile is sourced from PubChem (CID 174189586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).