(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

C₃₉H₃₇F₁₀N₁₁O₅ — CID 159914070

About (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (PubChem CID 159914070) has the molecular formula C₃₉H₃₇F₁₀N₁₁O₅ and a molecular weight of 929.78 g/mol. Its IUPAC name is (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 159914070
• Molecular Formula: C₃₉H₃₇F₁₀N₁₁O₅
• Molecular Weight: 929.78 g/mol
• Exact Mass: 929.28
• IUPAC Name: (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1
• InChI: InChI=1S/C20H18F5N5O2.C16H13F2N5O3.C3H6F3N/c1-10(20(23,24)25)6-16(31)14-2-3-15-18(27-14)30(12-4-5-29(15)9-12)19(32)28-17-13(22)7-11(21)8-26-17;17-8-5-10(18)13(19-6-8)21-16(26)23-9-3-4-22(7-9)12-2-1-11(15(24)25)20-14(12)23;1-2(7)3(4,5)6/h2-3,7-8,10,12H,4-6,9H2,1H3,(H,26,28,32);1-2,5-6,9H,3-4,7H2,(H,24,25)(H,19,21,26);2H,7H2,1H3/t10-,12-;9-;2-/m001/s1
• InChIKey: NXOAKMDHLGBNGA-JVLIAUKRSA-N
• XLogP: 7.14
• 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	929.78
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The IUPAC name of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (CID 159914070) is (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The InChIKey is NXOAKMDHLGBNGA-JVLIAUKRSA-N. The full InChI is InChI=1S/C20H18F5N5O2.C16H13F2N5O3.C3H6F3N/c1-10(20(23,24)25)6-16(31)14-2-3-15-18(27-14)30(12-4-5-29(15)9-12)19(32)28-17-13(22)7-11(21)8-26-17;17-8-5-10(18)13(19-6-8)21-16(26)23-9-3-4-22(7-9)12-2-1-11(15(24)25)20-14(12)23;1-2(7)3(4,5)6/h2-3,7-8,10,12H,4-6,9H2,1H3,(H,26,28,32);1-2,5-6,9H,3-4,7H2,(H,24,25)(H,19,21,26);2H,7H2,1H3/t10-,12-;9-;2-/m001/s1.

What are the key properties of (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine has a molecular weight of 929.78 g/mol, XLogP of 7.14, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(3,5-difluoro-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 159914070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159914070 — identifiers, structure, computed properties (public domain)

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