(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine

C40H44F6N12O7 — CID 159270334

IUPAC(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine
SMILESCOCC(N)C(F)(F)F.COCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H21F3N6O3.C16H15N5O3.C4H8F3NO/c1-32-11-15(20(21,22)23)26-18(30)13-5-6-14-17(25-13)29(12-7-9-28(14)10-12)19(31)27-16-4-2-3-8-24-16;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-9-2-3(8)4(5,6)7/h2-6,8,12,15H,7,9-11H2,1H3,(H,26,30)(H,24,27,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H,2,8H2,1H3/t12-,15?;10-;/m00./s1
InChIKeyKXQAIBGLXOEVFW-IRZKNUSESA-N
MW918.86 g/mol
LogP4.74
Rot. Bonds9

About (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine

(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine (PubChem CID 159270334) has the molecular formula C40H44F6N12O7 and a molecular weight of 918.86 g/mol. Its IUPAC name is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine.

Molecular Properties

Compound Name(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine
PubChem CID159270334
Molecular FormulaC40H44F6N12O7
Molecular Weight918.86 g/mol
Exact Mass918.34
IUPAC Name(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine
SMILESCOCC(N)C(F)(F)F.COCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H21F3N6O3.C16H15N5O3.C4H8F3NO/c1-32-11-15(20(21,22)23)26-18(30)13-5-6-14-17(25-13)29(12-7-9-28(14)10-12)19(31)27-16-4-2-3-8-24-16;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-9-2-3(8)4(5,6)7/h2-6,8,12,15H,7,9-11H2,1H3,(H,26,30)(H,24,27,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H,2,8H2,1H3/t12-,15?;10-;/m00./s1
InChIKeyKXQAIBGLXOEVFW-IRZKNUSESA-N
XLogP4.74
TPSA233.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.86
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine?
The IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine (CID 159270334) is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine.
What is the SMILES notation for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine?
The canonical SMILES for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine is COCC(N)C(F)(F)F.COCC(NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine?
The InChIKey is KXQAIBGLXOEVFW-IRZKNUSESA-N. The full InChI is InChI=1S/C20H21F3N6O3.C16H15N5O3.C4H8F3NO/c1-32-11-15(20(21,22)23)26-18(30)13-5-6-14-17(25-13)29(12-7-9-28(14)10-12)19(31)27-16-4-2-3-8-24-16;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-9-2-3(8)4(5,6)7/h2-6,8,12,15H,7,9-11H2,1H3,(H,26,30)(H,24,27,31);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3H,2,8H2,1H3/t12-,15?;10-;/m00./s1.
What are the key properties of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine?
(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine has a molecular weight of 918.86 g/mol, XLogP of 4.74, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-8-N-pyridin-2-yl-5-N-(1,1,1-trifluoro-3-methoxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;1,1,1-trifluoro-3-methoxypropan-2-amine is sourced from PubChem (CID 159270334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).