2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride

C62H65ClF6N16O10 — CID 157331402

About 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride

2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride (PubChem CID 157331402) has the molecular formula C62H65ClF6N16O10 and a molecular weight of 1343.74 g/mol. Its IUPAC name is 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride
• PubChem CID: 157331402
• Molecular Formula: C62H65ClF6N16O10
• Molecular Weight: 1343.74 g/mol
• Exact Mass: 1342.47
• IUPAC Name: 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride
• SMILES: COc1ccnc(NC(=O)N2c3nc(C(=O)CC4CC4(F)F)ccc3N3CC[C@H]2C3)c1.COc1ccnc(NC(=O)N2c3nc(C(=O)CC4CC4(F)F)ccc3N3CC[C@H]2C3)c1.COc1ccnc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)c1.Cl.NC1CC1(F)F
• InChI: InChI=1S/2C21H21F2N5O3.C17H17N5O4.C3H5F2N.ClH/c2*1-31-14-4-6-24-18(9-14)26-20(30)28-13-5-7-27(11-13)16-3-2-15(25-19(16)28)17(29)8-12-10-21(12,22)23;1-26-11-4-6-18-14(8-11)20-17(25)22-10-5-7-21(9-10)13-3-2-12(16(23)24)19-15(13)22;4-3(5)1-2(3)6;/h2*2-4,6,9,12-13H,5,7-8,10-11H2,1H3,(H,24,26,30);2-4,6,8,10H,5,7,9H2,1H3,(H,23,24)(H,18,20,25);2H,1,6H2;1H/t2*12?,13-;10-;;/m000../s1
• InChIKey: BZWCWKYMPLQBCE-UURMDWKASA-N
• XLogP: 9.28
• TPSA: 309.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.74
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride?

The IUPAC name of 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride (CID 157331402) is 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride?

The canonical SMILES for 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride is COc1ccnc(NC(=O)N2c3nc(C(=O)CC4CC4(F)F)ccc3N3CC[C@H]2C3)c1.COc1ccnc(NC(=O)N2c3nc(C(=O)CC4CC4(F)F)ccc3N3CC[C@H]2C3)c1.COc1ccnc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)c1.Cl.NC1CC1(F)F.

What is the InChIKey of 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride?

The InChIKey is BZWCWKYMPLQBCE-UURMDWKASA-N. The full InChI is InChI=1S/2C21H21F2N5O3.C17H17N5O4.C3H5F2N.ClH/c2*1-31-14-4-6-24-18(9-14)26-20(30)28-13-5-7-27(11-13)16-3-2-15(25-19(16)28)17(29)8-12-10-21(12,22)23;1-26-11-4-6-18-14(8-11)20-17(25)22-10-5-7-21(9-10)13-3-2-12(16(23)24)19-15(13)22;4-3(5)1-2(3)6;/h2*2-4,6,9,12-13H,5,7-8,10-11H2,1H3,(H,24,26,30);2-4,6,8,10H,5,7,9H2,1H3,(H,23,24)(H,18,20,25);2H,1,6H2;1H/t2*12?,13-;10-;;/m000../s1.

What are the key properties of 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride?

2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride has a molecular weight of 1343.74 g/mol, XLogP of 9.28, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(4-methoxy-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(4-methoxy-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 157331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).