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

C43H47F6N17O7 — CID 160530312

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

2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 160530312) has the molecular formula C43H47F6N17O7 and a molecular weight of 1027.95 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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 160530312
• Molecular Formula: C43H47F6N17O7
• Molecular Weight: 1027.95 g/mol
• Exact Mass: 1027.37
• IUPAC Name: 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[C@H]3C4)n[nH]c2n1.NC(CO)C(F)(F)F
• InChI: InChI=1S/C22H23F3N8O3.C18H18N8O3.C3H6F3NO/c1-11-4-5-14-17(27-11)30-31-18(14)29-21(36)33-13-3-2-6-32(9-13)15-8-26-19(28-20(15)33)16(35)7-12(10-34)22(23,24)25;1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26;4-3(5,6)2(7)1-8/h4-5,8,12-13,34H,2-3,6-7,9-10H2,1H3,(H2,27,29,30,31,36);4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29);2,8H,1,7H2/t12?,13-;10-;/m00./s1
• InChIKey: QVLJGXSYJHIYQA-XHPMAMSVSA-N
• XLogP: 4.46
• TPSA: 326.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.95
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 160530312) is 2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC(CO)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ncc4N4CCC[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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is QVLJGXSYJHIYQA-XHPMAMSVSA-N. The full InChI is InChI=1S/C22H23F3N8O3.C18H18N8O3.C3H6F3NO/c1-11-4-5-14-17(27-11)30-31-18(14)29-21(36)33-13-3-2-6-32(9-13)15-8-26-19(28-20(15)33)16(35)7-12(10-34)22(23,24)25;1-9-4-5-11-13(20-9)23-24-14(11)22-18(29)26-10-3-2-6-25(8-10)12-7-19-15(17(27)28)21-16(12)26;4-3(5,6)2(7)1-8/h4-5,8,12-13,34H,2-3,6-7,9-10H2,1H3,(H2,27,29,30,31,36);4-5,7,10H,2-3,6,8H2,1H3,(H,27,28)(H2,20,22,23,24,29);2,8H,1,7H2/t12?,13-;10-;/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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

2-amino-3,3,3-trifluoropropan-1-ol;(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 1027.95 g/mol, XLogP of 4.46, 8 rotatable bonds, 8 hydrogen bond donors, and 17 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]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 160530312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).