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

C23H18ClF4N7O — CID 174189547

IUPAC6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(Cc2cc(F)cnc2N)C=CO3)c1C(F)(F)F
InChIInChI=1S/C23H18ClF4N7O/c1-10-4-15(29)34-19(17(10)23(26,27)28)13-6-14-16-20(18(13)24)32-9-33-22(16)35(2-3-36-14)8-11-5-12(25)7-31-21(11)30/h2-7,32H,8-9H2,1H3,(H2,29,34)(H2,30,31)
InChIKeyVGDCESOEYVKHHI-UHFFFAOYSA-N
MW519.89 g/mol
LogP4.92
Rot. Bonds3

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

6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189547) has the molecular formula C23H18ClF4N7O and a molecular weight of 519.89 g/mol. Its IUPAC name is 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID174189547
Molecular FormulaC23H18ClF4N7O
Molecular Weight519.89 g/mol
Exact Mass519.12
IUPAC Name6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(Cc2cc(F)cnc2N)C=CO3)c1C(F)(F)F
InChIInChI=1S/C23H18ClF4N7O/c1-10-4-15(29)34-19(17(10)23(26,27)28)13-6-14-16-20(18(13)24)32-9-33-22(16)35(2-3-36-14)8-11-5-12(25)7-31-21(11)30/h2-7,32H,8-9H2,1H3,(H2,29,34)(H2,30,31)
InChIKeyVGDCESOEYVKHHI-UHFFFAOYSA-N
XLogP4.92
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.89
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-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-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189547) is 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(Cc2cc(F)cnc2N)C=CO3)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VGDCESOEYVKHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O/c1-10-4-15(29)34-19(17(10)23(26,27)28)13-6-14-16-20(18(13)24)32-9-33-22(16)35(2-3-36-14)8-11-5-12(25)7-31-21(11)30/h2-7,32H,8-9H2,1H3,(H2,29,34)(H2,30,31).
What are the key properties of 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 519.89 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(2-amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).