(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

C39H39Cl2F6N11O5 — CID 158643568

About (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (PubChem CID 158643568) has the molecular formula C39H39Cl2F6N11O5 and a molecular weight of 926.71 g/mol. Its IUPAC name is (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 158643568
• Molecular Formula: C39H39Cl2F6N11O5
• Molecular Weight: 926.71 g/mol
• Exact Mass: 925.24
• IUPAC Name: (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccccn1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
• InChI: InChI=1S/C20H19ClF3N5O2.C16H14ClN5O3.C3H6F3N/c1-11(20(22,23)24)8-15(30)17-13(21)9-14-18(27-17)29(12-5-7-28(14)10-12)19(31)26-16-4-2-3-6-25-16;17-10-7-11-14(20-13(10)15(23)24)22(9-4-6-21(11)8-9)16(25)19-12-3-1-2-5-18-12;1-2(7)3(4,5)6/h2-4,6,9,11-12H,5,7-8,10H2,1H3,(H,25,26,31);1-3,5,7,9H,4,6,8H2,(H,23,24)(H,18,19,25);2H,7H2,1H3/t11-,12-;9-;2-/m001/s1
• InChIKey: IARLTXJAQGJPCV-VUFYOKHBSA-N
• XLogP: 7.89
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.71
LogP ≤ 5	7.89
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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (CID 158643568) is (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccccn1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.

What is the InChIKey of (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The InChIKey is IARLTXJAQGJPCV-VUFYOKHBSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2.C16H14ClN5O3.C3H6F3N/c1-11(20(22,23)24)8-15(30)17-13(21)9-14-18(27-17)29(12-5-7-28(14)10-12)19(31)26-16-4-2-3-6-25-16;17-10-7-11-14(20-13(10)15(23)24)22(9-4-6-21(11)8-9)16(25)19-12-3-1-2-5-18-12;1-2(7)3(4,5)6/h2-4,6,9,11-12H,5,7-8,10H2,1H3,(H,25,26,31);1-3,5,7,9H,4,6,8H2,(H,23,24)(H,18,19,25);2H,7H2,1H3/t11-,12-;9-;2-/m001/s1.

What are the key properties of (9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine has a molecular weight of 926.71 g/mol, XLogP of 7.89, 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[7.2.1.02,7]dodeca-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[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 158643568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).