(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

C41H43Cl2F6N11O5 — CID 159762278

About (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (PubChem CID 159762278) has the molecular formula C41H43Cl2F6N11O5 and a molecular weight of 954.76 g/mol. Its IUPAC name is (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 159762278
• Molecular Formula: C41H43Cl2F6N11O5
• Molecular Weight: 954.76 g/mol
• Exact Mass: 953.27
• IUPAC Name: (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1
• InChI: InChI=1S/C21H21ClF3N5O2.C17H16ClN5O3.C3H6F3N/c1-12(21(23,24)25)9-16(31)18-14(22)10-15-19(28-18)30(13-5-4-8-29(15)11-13)20(32)27-17-6-2-3-7-26-17;18-11-8-12-15(21-14(11)16(24)25)23(10-4-3-7-22(12)9-10)17(26)20-13-5-1-2-6-19-13;1-2(7)3(4,5)6/h2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3,(H,26,27,32);1-2,5-6,8,10H,3-4,7,9H2,(H,24,25)(H,19,20,26);2H,7H2,1H3/t12-,13-;10-;2-/m001/s1
• InChIKey: NFAWBMSGMLMQDM-IJSHDFQYSA-N
• XLogP: 8.67
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.76
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The IUPAC name of (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (CID 159762278) is (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1.

What is the InChIKey of (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The InChIKey is NFAWBMSGMLMQDM-IJSHDFQYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2.C17H16ClN5O3.C3H6F3N/c1-12(21(23,24)25)9-16(31)18-14(22)10-15-19(28-18)30(13-5-4-8-29(15)11-13)20(32)27-17-6-2-3-7-26-17;18-11-8-12-15(21-14(11)16(24)25)23(10-4-3-7-22(12)9-10)17(26)20-13-5-1-2-6-19-13;1-2(7)3(4,5)6/h2-3,6-7,10,12-13H,4-5,8-9,11H2,1H3,(H,26,27,32);1-2,5-6,8,10H,3-4,7,9H2,(H,24,25)(H,19,20,26);2H,7H2,1H3/t12-,13-;10-;2-/m001/s1.

What are the key properties of (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine has a molecular weight of 954.76 g/mol, XLogP of 8.67, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 159762278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).