2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C48H46F3N11O5S — CID 156515598

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)C4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21
InChIInChI=1S/C48H46F3N11O5S/c1-57-38-23-29(6-9-32(38)42(56-57)61-19-13-39(63)54-47(61)67)35-12-18-59(25-48(35,50)51)44(65)28-10-16-58(17-11-28)31-7-4-27(5-8-31)30-21-33-34(36(49)22-30)24-62(45(33)66)41(43(64)55-46-52-14-20-68-46)40-37-3-2-15-60(37)26-53-40/h4-9,14,20-23,26,28,35,41H,2-3,10-13,15-19,24-25H2,1H3,(H,52,55,64)(H,54,63,67)
InChIKeyWJQKDANQAHZXNC-UHFFFAOYSA-N
MW946.03 g/mol
LogP6.63
Rot. Bonds9

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515598) has the molecular formula C48H46F3N11O5S and a molecular weight of 946.03 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156515598
Molecular FormulaC48H46F3N11O5S
Molecular Weight946.03 g/mol
Exact Mass945.34
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)C4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21
InChIInChI=1S/C48H46F3N11O5S/c1-57-38-23-29(6-9-32(38)42(56-57)61-19-13-39(63)54-47(61)67)35-12-18-59(25-48(35,50)51)44(65)28-10-16-58(17-11-28)31-7-4-27(5-8-31)30-21-33-34(36(49)22-30)24-62(45(33)66)41(43(64)55-46-52-14-20-68-46)40-37-3-2-15-60(37)26-53-40/h4-9,14,20-23,26,28,35,41H,2-3,10-13,15-19,24-25H2,1H3,(H,52,55,64)(H,54,63,67)
InChIKeyWJQKDANQAHZXNC-UHFFFAOYSA-N
XLogP6.63
TPSA170.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.03
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156515598) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(C(=O)C4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WJQKDANQAHZXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F3N11O5S/c1-57-38-23-29(6-9-32(38)42(56-57)61-19-13-39(63)54-47(61)67)35-12-18-59(25-48(35,50)51)44(65)28-10-16-58(17-11-28)31-7-4-27(5-8-31)30-21-33-34(36(49)22-30)24-62(45(33)66)41(43(64)55-46-52-14-20-68-46)40-37-3-2-15-60(37)26-53-40/h4-9,14,20-23,26,28,35,41H,2-3,10-13,15-19,24-25H2,1H3,(H,52,55,64)(H,54,63,67).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 946.03 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidine-1-carbonyl]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).