2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane

C65H70F6N22O7S3 — CID 158655031

About 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane

2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane (PubChem CID 158655031) has the molecular formula C65H70F6N22O7S3 and a molecular weight of 1481.61 g/mol. Its IUPAC name is 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane.

Molecular Properties

• Compound Name: 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
• PubChem CID: 158655031
• Molecular Formula: C65H70F6N22O7S3
• Molecular Weight: 1481.61 g/mol
• Exact Mass: 1480.49
• IUPAC Name: 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)n[nH]c2n1.NC1CC1(F)F.S.S.S
• InChI: InChI=1S/2C22H21F2N7O2.C18H17N7O3.C3H5F2N.3H2S/c2*1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;1-9-2-3-11-14(19-9)22-23-15(11)21-18(28)25-10-6-7-24(8-10)13-5-4-12(17(26)27)20-16(13)25;4-3(5)1-2(3)6;;;/h2*2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);2-5,10H,6-8H2,1H3,(H,26,27)(H2,19,21,22,23,28);2H,1,6H2;3*1H2/t2*12?,13-;10-;;;;/m000..../s1
• InChIKey: ICAIMRFBAACWLQ-PDAOOZBVSA-N
• XLogP: 9.72
• TPSA: 367.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1481.61
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	8
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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

The IUPAC name of 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane (CID 158655031) is 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane.

What is the SMILES notation for 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

The canonical SMILES for 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.Cc1ccc2c(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)n[nH]c2n1.NC1CC1(F)F.S.S.S.

What is the InChIKey of 2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

The InChIKey is ICAIMRFBAACWLQ-PDAOOZBVSA-N. The full InChI is InChI=1S/2C22H21F2N7O2.C18H17N7O3.C3H5F2N.3H2S/c2*1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;1-9-2-3-11-14(19-9)22-23-15(11)21-18(28)25-10-6-7-24(8-10)13-5-4-12(17(26)27)20-16(13)25;4-3(5)1-2(3)6;;;/h2*2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);2-5,10H,6-8H2,1H3,(H,26,27)(H2,19,21,22,23,28);2H,1,6H2;3*1H2/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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane?

2,2-difluorocyclopropan-1-amine;bis((9S)-5-[2-(2,2-difluorocyclopropyl)acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane has a molecular weight of 1481.61 g/mol, XLogP of 9.72, 10 rotatable bonds, 8 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-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide);(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane is sourced from PubChem (CID 158655031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).