2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C45H49F6N15O7 — CID 161129308

About 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 161129308) has the molecular formula C45H49F6N15O7 and a molecular weight of 1025.97 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 161129308
• Molecular Formula: C45H49F6N15O7
• Molecular Weight: 1025.97 g/mol
• Exact Mass: 1025.38
• IUPAC Name: 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CCC[C@H]3C4)n[nH]c2n1.NC(CO)C(F)(F)F
• InChI: InChI=1S/C23H24F3N7O3.C19H19N7O3.C3H6F3NO/c1-12-4-5-15-19(27-12)30-31-20(15)29-22(36)33-14-3-2-8-32(10-14)17-7-6-16(28-21(17)33)18(35)9-13(11-34)23(24,25)26;1-10-4-5-12-15(20-10)23-24-16(12)22-19(29)26-11-3-2-8-25(9-11)14-7-6-13(18(27)28)21-17(14)26;4-3(5,6)2(7)1-8/h4-7,13-14,34H,2-3,8-11H2,1H3,(H2,27,29,30,31,36);4-7,11H,2-3,8-9H2,1H3,(H,27,28)(H2,20,22,23,24,29);2,8H,1,7H2/t13?,14-;11-;/m00./s1
• InChIKey: ULYXQNGEFNBPQY-DIFKQIQFSA-N
• XLogP: 5.67
• TPSA: 300.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 161129308) is 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CCC[C@H]3C4)n[nH]c2n1.NC(CO)C(F)(F)F.

What is the InChIKey of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

The InChIKey is ULYXQNGEFNBPQY-DIFKQIQFSA-N. The full InChI is InChI=1S/C23H24F3N7O3.C19H19N7O3.C3H6F3NO/c1-12-4-5-15-19(27-12)30-31-20(15)29-22(36)33-14-3-2-8-32(10-14)17-7-6-16(28-21(17)33)18(35)9-13(11-34)23(24,25)26;1-10-4-5-12-15(20-10)23-24-16(12)22-19(29)26-11-3-2-8-25(9-11)14-7-6-13(18(27)28)21-17(14)26;4-3(5,6)2(7)1-8/h4-7,13-14,34H,2-3,8-11H2,1H3,(H2,27,29,30,31,36);4-7,11H,2-3,8-9H2,1H3,(H,27,28)(H2,20,22,23,24,29);2,8H,1,7H2/t13?,14-;11-;/m00./s1.

What are the key properties of 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?

2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1025.97 g/mol, XLogP of 5.67, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 161129308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).