(9S)-8-N-(4-carbamoyl-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

C20H20F3N7O3 — CID 121358115

IUPAC(9S)-8-N-(4-carbamoyl-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(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H20F3N7O3/c1-10(20(21,22)23)26-18(32)13-2-3-14-17(27-13)30(12-5-7-29(14)9-12)19(33)28-15-8-11(16(24)31)4-6-25-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H2,24,31)(H,26,32)(H,25,28,33)/t10-,12+/m1/s1
InChIKeyVZRGGOPHHCTUKE-PWSUYJOCSA-N
MW463.42 g/mol
LogP1.89
Rot. Bonds4

About (9S)-8-N-(4-carbamoyl-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-(4-carbamoyl-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 121358115) has the molecular formula C20H20F3N7O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is (9S)-8-N-(4-carbamoyl-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-(4-carbamoyl-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 CID121358115
Molecular FormulaC20H20F3N7O3
Molecular Weight463.42 g/mol
Exact Mass463.16
IUPAC Name(9S)-8-N-(4-carbamoyl-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(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C20H20F3N7O3/c1-10(20(21,22)23)26-18(32)13-2-3-14-17(27-13)30(12-5-7-29(14)9-12)19(33)28-15-8-11(16(24)31)4-6-25-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H2,24,31)(H,26,32)(H,25,28,33)/t10-,12+/m1/s1
InChIKeyVZRGGOPHHCTUKE-PWSUYJOCSA-N
XLogP1.89
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(4-carbamoyl-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-(4-carbamoyl-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-(4-carbamoyl-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 121358115) is (9S)-8-N-(4-carbamoyl-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-(4-carbamoyl-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-(4-carbamoyl-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(C(N)=O)ccn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-8-N-(4-carbamoyl-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 VZRGGOPHHCTUKE-PWSUYJOCSA-N. The full InChI is InChI=1S/C20H20F3N7O3/c1-10(20(21,22)23)26-18(32)13-2-3-14-17(27-13)30(12-5-7-29(14)9-12)19(33)28-15-8-11(16(24)31)4-6-25-15/h2-4,6,8,10,12H,5,7,9H2,1H3,(H2,24,31)(H,26,32)(H,25,28,33)/t10-,12+/m1/s1.
What are the key properties of (9S)-8-N-(4-carbamoyl-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-(4-carbamoyl-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 463.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(4-carbamoyl-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 121358115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).