(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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)

C64H68F11N17O8 — CID 157447402

About (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)

(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;bis((9S)-N-[4-(2-hydroxyethylamino)-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) (PubChem CID 157447402) has the molecular formula C64H68F11N17O8 and a molecular weight of 1412.34 g/mol. Its IUPAC name is (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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).

Molecular Properties

• Compound Name: (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)
• PubChem CID: 157447402
• Molecular Formula: C64H68F11N17O8
• Molecular Weight: 1412.34 g/mol
• Exact Mass: 1411.53
• IUPAC Name: (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/2C22H25F3N6O3.C20H18F5N5O2/c2*1-13(22(23,24)25)10-18(33)16-2-3-17-20(28-16)31(15-5-8-30(17)12-15)21(34)29-19-11-14(4-6-27-19)26-7-9-32;1-10(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/h2*2-4,6,11,13,15,32H,5,7-10,12H2,1H3,(H2,26,27,29,34);2-3,7-8,10,12H,4-6,9H2,1H3,(H,26,28,32)/t2*13-,15-;10-,12-/m000/s1
• InChIKey: BSJSGPRLUORJSY-ZKTDFHDBSA-N
• XLogP: 10.72
• TPSA: 299.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1412.34
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)?

The IUPAC name of (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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) (CID 157447402) is (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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).

What is the SMILES notation for (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)?

The canonical SMILES for (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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) is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(NCCO)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(F)cc1F)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)?

The InChIKey is BSJSGPRLUORJSY-ZKTDFHDBSA-N. The full InChI is InChI=1S/2C22H25F3N6O3.C20H18F5N5O2/c2*1-13(22(23,24)25)10-18(33)16-2-3-17-20(28-16)31(15-5-8-30(17)12-15)21(34)29-19-11-14(4-6-27-19)26-7-9-32;1-10(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/h2*2-4,6,11,13,15,32H,5,7-10,12H2,1H3,(H2,26,27,29,34);2-3,7-8,10,12H,4-6,9H2,1H3,(H,26,28,32)/t2*13-,15-;10-,12-/m000/s1.

What are the key properties of (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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)?

(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;bis((9S)-N-[4-(2-hydroxyethylamino)-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) has a molecular weight of 1412.34 g/mol, XLogP of 10.72, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (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;bis((9S)-N-[4-(2-hydroxyethylamino)-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) is sourced from PubChem (CID 157447402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).