(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C17H20F3N7O2 — CID 121352201

IUPAC(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1ccn[nH]1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C17H20F3N7O2/c1-9(17(18,19)20)22-15(28)11-2-3-12-14(23-11)27(10-5-7-26(12)8-10)16(29)24-13-4-6-21-25-13/h2-4,6,9-11,23H,5,7-8H2,1H3,(H,22,28)(H2,21,24,25,29)/t9-,10+,11?/m1/s1
InChIKeyXMIFAGXUPWNNOD-JKIOLJMWSA-N
MW411.39 g/mol
LogP1.10
Rot. Bonds3

About (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352201) has the molecular formula C17H20F3N7O2 and a molecular weight of 411.39 g/mol. Its IUPAC name is (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352201
Molecular FormulaC17H20F3N7O2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Name(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1ccn[nH]1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C17H20F3N7O2/c1-9(17(18,19)20)22-15(28)11-2-3-12-14(23-11)27(10-5-7-26(12)8-10)16(29)24-13-4-6-21-25-13/h2-4,6,9-11,23H,5,7-8H2,1H3,(H,22,28)(H2,21,24,25,29)/t9-,10+,11?/m1/s1
InChIKeyXMIFAGXUPWNNOD-JKIOLJMWSA-N
XLogP1.10
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352201) is (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is C[C@@H](NC(=O)C1C=CC2=C(N1)N(C(=O)Nc1ccn[nH]1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is XMIFAGXUPWNNOD-JKIOLJMWSA-N. The full InChI is InChI=1S/C17H20F3N7O2/c1-9(17(18,19)20)22-15(28)11-2-3-12-14(23-11)27(10-5-7-26(12)8-10)16(29)24-13-4-6-21-25-13/h2-4,6,9-11,23H,5,7-8H2,1H3,(H,22,28)(H2,21,24,25,29)/t9-,10+,11?/m1/s1.
What are the key properties of (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
(9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 411.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(1H-pyrazol-5-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).