(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 161080283) has the molecular formula C44H49BClF3N16O4 and a molecular weight of 969.24 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name	(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID	161080283
Molecular Formula	C44H49BClF3N16O4
Molecular Weight	969.24 g/mol
Exact Mass	968.39
IUPAC Name	(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILES	Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C)n1.Cn1nc(C(F)(F)F)cc1-c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
InChI	InChI=1S/C19H17F3N8O.C14H13ClN6O.C11H19BN2O2/c1-28-14(8-15(27-28)19(20,21)22)12-2-3-13-17(25-12)30(11-4-7-29(13)10-11)18(31)26-16-9-23-5-6-24-16;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,26,31);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);7H,1-6H3/t11-;9-;/m00./s1
InChIKey	UFVACPXQIOUZQG-RMWVJONXSA-N
XLogP	6.11
TPSA	202.60 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	4
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.24
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 161080283) is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)n(C)n1.Cn1nc(C(F)(F)F)cc1-c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is UFVACPXQIOUZQG-RMWVJONXSA-N. The full InChI is InChI=1S/C19H17F3N8O.C14H13ClN6O.C11H19BN2O2/c1-28-14(8-15(27-28)19(20,21)22)12-2-3-13-17(25-12)30(11-4-7-29(13)10-11)18(31)26-16-9-23-5-6-24-16;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,24,26,31);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);7H,1-6H3/t11-;9-;/m00./s1.

What are the key properties of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

Where does this data come from?

All data for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(9S)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 161080283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).