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

C48H45F4N11O5S — CID 171579152

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCN(c2n[nH]c3cc(C4CCN(CC(=O)N5CCC(F)(c6ccc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cc6)CC5)CC4(F)F)ccc23)C(=O)N1
InChIInChI=1S/C48H45F4N11O5S/c49-35-21-29(20-32-33(35)23-63(44(32)67)41(43(66)56-45-53-13-19-69-45)40-37-2-1-14-61(37)26-54-40)27-3-6-30(7-4-27)47(50)11-17-60(18-12-47)39(65)24-59-15-9-34(48(51,52)25-59)28-5-8-31-36(22-28)57-58-42(31)62-16-10-38(64)55-46(62)68/h3-8,13,19-22,26,34,41H,1-2,9-12,14-18,23-25H2,(H,57,58)(H,53,56,66)(H,55,64,68)
InChIKeyDYPHGGVLUGDEHA-UHFFFAOYSA-N
MW964.02 g/mol
LogP6.66
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 171579152) has the molecular formula C48H45F4N11O5S and a molecular weight of 964.02 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID171579152
Molecular FormulaC48H45F4N11O5S
Molecular Weight964.02 g/mol
Exact Mass963.33
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCN(c2n[nH]c3cc(C4CCN(CC(=O)N5CCC(F)(c6ccc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cc6)CC5)CC4(F)F)ccc23)C(=O)N1
InChIInChI=1S/C48H45F4N11O5S/c49-35-21-29(20-32-33(35)23-63(44(32)67)41(43(66)56-45-53-13-19-69-45)40-37-2-1-14-61(37)26-54-40)27-3-6-30(7-4-27)47(50)11-17-60(18-12-47)39(65)24-59-15-9-34(48(51,52)25-59)28-5-8-31-36(22-28)57-58-42(31)62-16-10-38(64)55-46(62)68/h3-8,13,19-22,26,34,41H,1-2,9-12,14-18,23-25H2,(H,57,58)(H,53,56,66)(H,55,64,68)
InChIKeyDYPHGGVLUGDEHA-UHFFFAOYSA-N
XLogP6.66
TPSA181.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.02
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 171579152) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCN(c2n[nH]c3cc(C4CCN(CC(=O)N5CCC(F)(c6ccc(-c7cc(F)c8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7ncn9c7CCC9)C8)cc6)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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DYPHGGVLUGDEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45F4N11O5S/c49-35-21-29(20-32-33(35)23-63(44(32)67)41(43(66)56-45-53-13-19-69-45)40-37-2-1-14-61(37)26-54-40)27-3-6-30(7-4-27)47(50)11-17-60(18-12-47)39(65)24-59-15-9-34(48(51,52)25-59)28-5-8-31-36(22-28)57-58-42(31)62-16-10-38(64)55-46(62)68/h3-8,13,19-22,26,34,41H,1-2,9-12,14-18,23-25H2,(H,57,58)(H,53,56,66)(H,55,64,68).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 964.02 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-4-fluoropiperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 171579152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).