(9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H20F3N7O2 — CID 121352149

IUPAC(9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(N)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C19H20F3N7O2/c1-10(19(20,21)22)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)18(31)27-15-8-11(23)4-6-24-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,30)(H3,23,24,27,31)/t10?,12-/m0/s1
InChIKeyOYLNWJQUNWFLAH-KFJBMODSSA-N
MW435.41 g/mol
LogP2.37
Rot. Bonds3

About (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121352149) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121352149
Molecular FormulaC19H20F3N7O2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name(9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(N)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C19H20F3N7O2/c1-10(19(20,21)22)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)18(31)27-15-8-11(23)4-6-24-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,30)(H3,23,24,27,31)/t10?,12-/m0/s1
InChIKeyOYLNWJQUNWFLAH-KFJBMODSSA-N
XLogP2.37
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121352149) is (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(N)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is OYLNWJQUNWFLAH-KFJBMODSSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c1-10(19(20,21)22)25-17(30)13-2-3-14-16(26-13)29(12-5-7-28(14)9-12)18(31)27-15-8-11(23)4-6-24-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,25,30)(H3,23,24,27,31)/t10?,12-/m0/s1.
What are the key properties of (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(4-amino-2-pyridinyl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).