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

C20H21F3N6O2 — CID 121352207

IUPAC(9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)nc1
InChIInChI=1S/C20H21F3N6O2/c1-11-3-6-16(24-9-11)27-19(31)29-13-7-8-28(10-13)15-5-4-14(26-17(15)29)18(30)25-12(2)20(21,22)23/h3-6,9,12-13H,7-8,10H2,1-2H3,(H,25,30)(H,24,27,31)/t12-,13+/m1/s1
InChIKeyKZSIENQINCGVIT-OLZOCXBDSA-N
MW434.42 g/mol
LogP3.10
Rot. Bonds3

About (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 121352207) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 CID121352207
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name(9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)nc1
InChIInChI=1S/C20H21F3N6O2/c1-11-3-6-16(24-9-11)27-19(31)29-13-7-8-28(10-13)15-5-4-14(26-17(15)29)18(30)25-12(2)20(21,22)23/h3-6,9,12-13H,7-8,10H2,1-2H3,(H,25,30)(H,24,27,31)/t12-,13+/m1/s1
InChIKeyKZSIENQINCGVIT-OLZOCXBDSA-N
XLogP3.10
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 121352207) is (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 Cc1ccc(NC(=O)N2c3nc(C(=O)N[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)nc1.
What is the InChIKey of (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 KZSIENQINCGVIT-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-11-3-6-16(24-9-11)27-19(31)29-13-7-8-28(10-13)15-5-4-14(26-17(15)29)18(30)25-12(2)20(21,22)23/h3-6,9,12-13H,7-8,10H2,1-2H3,(H,25,30)(H,24,27,31)/t12-,13+/m1/s1.
What are the key properties of (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 434.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(5-methyl-2-pyridinyl)-5-N-[(2R)-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 121352207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).