(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone

C23H19F3N6O2 — CID 176751299

IUPAC(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
SMILESCn1ncc2c(N)nc3cnc(C(=O)N4CC[C@@H]5C[C@H]4c4ccc(C(F)(F)F)cc4O5)cc3c21
InChIInChI=1S/C23H19F3N6O2/c1-31-20-14-8-16(28-10-17(14)30-21(27)15(20)9-29-31)22(33)32-5-4-12-7-18(32)13-3-2-11(23(24,25)26)6-19(13)34-12/h2-3,6,8-10,12,18H,4-5,7H2,1H3,(H2,27,30)/t12-,18+/m1/s1
InChIKeyPMNPQRPLNQERGS-XIKOKIGWSA-N
MW468.44 g/mol
LogP3.86
Rot. Bonds1

About (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone

(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone (PubChem CID 176751299) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone.

Molecular Properties

Compound Name(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
PubChem CID176751299
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
SMILESCn1ncc2c(N)nc3cnc(C(=O)N4CC[C@@H]5C[C@H]4c4ccc(C(F)(F)F)cc4O5)cc3c21
InChIInChI=1S/C23H19F3N6O2/c1-31-20-14-8-16(28-10-17(14)30-21(27)15(20)9-29-31)22(33)32-5-4-12-7-18(32)13-3-2-11(23(24,25)26)6-19(13)34-12/h2-3,6,8-10,12,18H,4-5,7H2,1H3,(H2,27,30)/t12-,18+/m1/s1
InChIKeyPMNPQRPLNQERGS-XIKOKIGWSA-N
XLogP3.86
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
The IUPAC name of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone (CID 176751299) is (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone.
What is the SMILES notation for (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
The canonical SMILES for (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone is Cn1ncc2c(N)nc3cnc(C(=O)N4CC[C@@H]5C[C@H]4c4ccc(C(F)(F)F)cc4O5)cc3c21.
What is the InChIKey of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
The InChIKey is PMNPQRPLNQERGS-XIKOKIGWSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-31-20-14-8-16(28-10-17(14)30-21(27)15(20)9-29-31)22(33)32-5-4-12-7-18(32)13-3-2-11(23(24,25)26)6-19(13)34-12/h2-3,6,8-10,12,18H,4-5,7H2,1H3,(H2,27,30)/t12-,18+/m1/s1.
What are the key properties of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone?
(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone has a molecular weight of 468.44 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone is sourced from PubChem (CID 176751299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).