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

C39H38ClF6N11O5 — CID 158765549

About 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride (PubChem CID 158765549) has the molecular formula C39H38ClF6N11O5 and a molecular weight of 890.25 g/mol. Its IUPAC name is 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride
• PubChem CID: 158765549
• Molecular Formula: C39H38ClF6N11O5
• Molecular Weight: 890.25 g/mol
• Exact Mass: 889.27
• IUPAC Name: 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride
• SMILES: Cl.NC1CC1(F)F.O=C(CC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H18F3N5O2.C16H14FN5O3.C3H5F2N.ClH/c21-12-1-4-17(24-9-12)26-19(30)28-13-5-6-27(10-13)15-3-2-14(25-18(15)28)16(29)7-11-8-20(11,22)23;17-9-1-4-13(18-7-9)20-16(25)22-10-5-6-21(8-10)12-3-2-11(15(23)24)19-14(12)22;4-3(5)1-2(3)6;/h1-4,9,11,13H,5-8,10H2,(H,24,26,30);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);2H,1,6H2;1H/t11?,13-;10-;;/m00../s1
• InChIKey: YVVJVUVZFBFPGI-AYSHXKRXSA-N
• XLogP: 6.19
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.25
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride (CID 158765549) is 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;hydrochloride is Cl.NC1CC1(F)F.O=C(CC1CC1(F)F)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.

What is the InChIKey of 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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 YVVJVUVZFBFPGI-AYSHXKRXSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C16H14FN5O3.C3H5F2N.ClH/c21-12-1-4-17(24-9-12)26-19(30)28-13-5-6-27(10-13)15-3-2-14(25-18(15)28)16(29)7-11-8-20(11,22)23;17-9-1-4-13(18-7-9)20-16(25)22-10-5-6-21(8-10)12-3-2-11(15(23)24)19-14(12)22;4-3(5)1-2(3)6;/h1-4,9,11,13H,5-8,10H2,(H,24,26,30);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);2H,1,6H2;1H/t11?,13-;10-;;/m00../s1.

What are the key properties of 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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 890.25 g/mol, XLogP of 6.19, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluorocyclopropan-1-amine;(9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-[(5-fluoro-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 158765549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).