8-N-(4-nitro-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

C19H18F3N7O4 — CID 140824638

IUPAC8-N-(4-nitro-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
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc([N+](=O)[O-])ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C19H18F3N7O4/c1-10(19(20,21)22)24-17(30)13-2-3-14-16(25-13)28(12-5-7-27(14)9-12)18(31)26-15-8-11(29(32)33)4-6-23-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,24,30)(H,23,26,31)/t10-,12?/m1/s1
InChIKeySITVXNLHLDRMST-RWANSRKNSA-N
MW465.39 g/mol
LogP2.70
Rot. Bonds4

About 8-N-(4-nitro-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

8-N-(4-nitro-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 140824638) has the molecular formula C19H18F3N7O4 and a molecular weight of 465.39 g/mol. Its IUPAC name is 8-N-(4-nitro-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 Name8-N-(4-nitro-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 CID140824638
Molecular FormulaC19H18F3N7O4
Molecular Weight465.39 g/mol
Exact Mass465.14
IUPAC Name8-N-(4-nitro-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
SMILESC[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc([N+](=O)[O-])ccn1)C1CCN2C1)C(F)(F)F
InChIInChI=1S/C19H18F3N7O4/c1-10(19(20,21)22)24-17(30)13-2-3-14-16(25-13)28(12-5-7-27(14)9-12)18(31)26-15-8-11(29(32)33)4-6-23-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,24,30)(H,23,26,31)/t10-,12?/m1/s1
InChIKeySITVXNLHLDRMST-RWANSRKNSA-N
XLogP2.70
TPSA133.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-N-(4-nitro-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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Related Compounds

8-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-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 140824693
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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 121352252
8-N-(5-fluoro-3-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 140824620
8-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-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 140824585
(9S)-8-N-(4-bromo-2-pyridinyl)-5-N-propan-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 145084201
(9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158507020
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-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 121352419
(9S)-5-N-[(2S)-1-hydroxypropan-2-yl]-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358097
(9S)-8-N-[4-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-N-(1,1,1-trifluorobutan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352508
8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824829
(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 137479352
8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824770

Frequently Asked Questions

What is the IUPAC name of 8-N-(4-nitro-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 8-N-(4-nitro-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 140824638) is 8-N-(4-nitro-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 8-N-(4-nitro-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 8-N-(4-nitro-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 C[C@@H](NC(=O)c1ccc2c(n1)N(C(=O)Nc1cc([N+](=O)[O-])ccn1)C1CCN2C1)C(F)(F)F.
What is the InChIKey of 8-N-(4-nitro-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 SITVXNLHLDRMST-RWANSRKNSA-N. The full InChI is InChI=1S/C19H18F3N7O4/c1-10(19(20,21)22)24-17(30)13-2-3-14-16(25-13)28(12-5-7-27(14)9-12)18(31)26-15-8-11(29(32)33)4-6-23-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,24,30)(H,23,26,31)/t10-,12?/m1/s1.
What are the key properties of 8-N-(4-nitro-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?
8-N-(4-nitro-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 465.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-nitro-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 140824638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).