2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C45H43F3N14O5S — CID 157063674

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCN(c2n[nH]c3cc(C4CCN(CC(=O)N5CCN(c6cnc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cn6)CC5)CC4(F)F)ccc23)C(=O)N1
InChIInChI=1S/C45H43F3N14O5S/c46-31-17-26(16-28-29(31)21-62(42(28)66)39(41(65)54-43-49-7-15-68-43)38-34-2-1-8-60(34)24-52-38)33-19-51-35(20-50-33)58-11-13-59(14-12-58)37(64)22-57-9-5-30(45(47,48)23-57)25-3-4-27-32(18-25)55-56-40(27)61-10-6-36(63)53-44(61)67/h3-4,7,15-20,24,30,39H,1-2,5-6,8-14,21-23H2,(H,55,56)(H,49,54,65)(H,53,63,67)
InChIKeyABPVLGISJRHLNY-UHFFFAOYSA-N
MW948.99 g/mol
LogP4.31
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 157063674) has the molecular formula C45H43F3N14O5S and a molecular weight of 948.99 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID157063674
Molecular FormulaC45H43F3N14O5S
Molecular Weight948.99 g/mol
Exact Mass948.32
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCN(c2n[nH]c3cc(C4CCN(CC(=O)N5CCN(c6cnc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cn6)CC5)CC4(F)F)ccc23)C(=O)N1
InChIInChI=1S/C45H43F3N14O5S/c46-31-17-26(16-28-29(31)21-62(42(28)66)39(41(65)54-43-49-7-15-68-43)38-34-2-1-8-60(34)24-52-38)33-19-51-35(20-50-33)58-11-13-59(14-12-58)37(64)22-57-9-5-30(45(47,48)23-57)25-3-4-27-32(18-25)55-56-40(27)61-10-6-36(63)53-44(61)67/h3-4,7,15-20,24,30,39H,1-2,5-6,8-14,21-23H2,(H,55,56)(H,49,54,65)(H,53,63,67)
InChIKeyABPVLGISJRHLNY-UHFFFAOYSA-N
XLogP4.31
TPSA210.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.99
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 157063674) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCN(c2n[nH]c3cc(C4CCN(CC(=O)N5CCN(c6cnc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cn6)CC5)CC4(F)F)ccc23)C(=O)N1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ABPVLGISJRHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3N14O5S/c46-31-17-26(16-28-29(31)21-62(42(28)66)39(41(65)54-43-49-7-15-68-43)38-34-2-1-8-60(34)24-52-38)33-19-51-35(20-50-33)58-11-13-59(14-12-58)37(64)22-57-9-5-30(45(47,48)23-57)25-3-4-27-32(18-25)55-56-40(27)61-10-6-36(63)53-44(61)67/h3-4,7,15-20,24,30,39H,1-2,5-6,8-14,21-23H2,(H,55,56)(H,49,54,65)(H,53,63,67).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 948.99 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 14 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-[5-[5-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]pyrazin-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 157063674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).