5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C43H46F6N10O3 — CID 157445473

About 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 157445473) has the molecular formula C43H46F6N10O3 and a molecular weight of 864.90 g/mol. Its IUPAC name is 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 157445473
• Molecular Formula: C43H46F6N10O3
• Molecular Weight: 864.90 g/mol
• Exact Mass: 864.37
• IUPAC Name: 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: Nc1ccc(C2CC2)cn1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(C3CC3)cn1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1
• InChI: InChI=1S/C22H22F3N5O2.C13H14F3N3O.C8H10N2/c23-22(24,25)9-7-18(31)16-4-5-17-20(27-16)30(15-8-10-29(17)12-15)21(32)28-19-6-3-14(11-26-19)13-1-2-13;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;9-8-4-3-7(5-10-8)6-1-2-6/h3-6,11,13,15H,1-2,7-10,12H2,(H,26,28,32);1-2,8H,3-7H2,(H,17,18);3-6H,1-2H2,(H2,9,10)/t15-;8-;/m00./s1
• InChIKey: BSDZQCKGOBJDSE-GTZAHKIISA-N
• XLogP: 8.66
• TPSA: 162.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.90
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The IUPAC name of 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 157445473) is 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

What is the SMILES notation for 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The canonical SMILES for 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is Nc1ccc(C2CC2)cn1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(C3CC3)cn1)[C@H]1CCN2C1.O=C(CCC(F)(F)F)c1ccc2c(n1)N[C@H]1CCN2C1.

What is the InChIKey of 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is BSDZQCKGOBJDSE-GTZAHKIISA-N. The full InChI is InChI=1S/C22H22F3N5O2.C13H14F3N3O.C8H10N2/c23-22(24,25)9-7-18(31)16-4-5-17-20(27-16)30(15-8-10-29(17)12-15)21(32)28-19-6-3-14(11-26-19)13-1-2-13;14-13(15,16)5-3-11(20)9-1-2-10-12(18-9)17-8-4-6-19(10)7-8;9-8-4-3-7(5-10-8)6-1-2-6/h3-6,11,13,15H,1-2,7-10,12H2,(H,26,28,32);1-2,8H,3-7H2,(H,17,18);3-6H,1-2H2,(H2,9,10)/t15-;8-;/m00./s1.

What are the key properties of 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 864.90 g/mol, XLogP of 8.66, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropylpyridin-2-amine;(9S)-N-(5-cyclopropyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4,4,4-trifluoro-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 157445473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).