2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen

C49H55F3N14O4S — CID 156798505

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen (PubChem CID 156798505) has the molecular formula C49H55F3N14O4S and a molecular weight of 993.13 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen
• PubChem CID: 156798505
• Molecular Formula: C49H55F3N14O4S
• Molecular Weight: 993.13 g/mol
• Exact Mass: 992.42
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen
• SMILES: CC.Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)CN4CC5(C4)CN(c4ccc(-c6ccc7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6F)cn4)C5)CC3(F)F)cc21.[H][H].[H][H]
• InChI: InChI=1S/C47H45F3N14O4S.C2H6.2H2/c1-58-34-17-27(4-8-31(34)42(57-58)63-15-11-36(65)54-45(63)68)32-10-14-60(25-47(32,49)50)37(66)20-59-21-46(22-59)23-62(24-46)35-9-6-28(18-52-35)30-7-5-29-19-64(56-39(29)38(30)48)41(43(67)55-44-51-12-16-69-44)40-33-3-2-13-61(33)26-53-40;1-2;;/h4-9,12,16-19,26,32,41H,2-3,10-11,13-15,20-25H2,1H3,(H,51,55,67)(H,54,65,68);1-2H3;2*1H
• InChIKey: IEZKAADFVOZZKQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 184.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.13
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen (CID 156798505) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen is CC.Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)CN4CC5(C4)CN(c4ccc(-c6ccc7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6F)cn4)C5)CC3(F)F)cc21.[H][H].[H][H].

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen?

The InChIKey is IEZKAADFVOZZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F3N14O4S.C2H6.2H2/c1-58-34-17-27(4-8-31(34)42(57-58)63-15-11-36(65)54-45(63)68)32-10-14-60(25-47(32,49)50)37(66)20-59-21-46(22-59)23-62(24-46)35-9-6-28(18-52-35)30-7-5-29-19-64(56-39(29)38(30)48)41(43(67)55-44-51-12-16-69-44)40-33-3-2-13-61(33)26-53-40;1-2;;/h4-9,12,16-19,26,32,41H,2-3,10-11,13-15,20-25H2,1H3,(H,51,55,67)(H,54,65,68);1-2H3;2*1H.

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen has a molecular weight of 993.13 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[6-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-pyridinyl]-7-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;ethane;molecular hydrogen is sourced from PubChem (CID 156798505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).