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]piperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C48H46F3N11O5S — CID 171579157

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]piperidin-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(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/C48H46F3N11O5S/c49-36-21-31(20-33-34(36)23-62(45(33)66)42(44(65)55-46-52-13-19-68-46)41-38-2-1-14-60(38)26-53-41)28-5-3-27(4-6-28)29-9-16-59(17-10-29)40(64)24-58-15-11-35(48(50,51)25-58)30-7-8-32-37(22-30)56-57-43(32)61-18-12-39(63)54-47(61)67/h3-8,13,19-22,26,29,35,42H,1-2,9-12,14-18,23-25H2,(H,56,57)(H,52,55,65)(H,54,63,67)
InChIKeySWSRMYSSHYMNAH-UHFFFAOYSA-N
MW946.03 g/mol
LogP6.58
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]piperidin-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]piperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 171579157) 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-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-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]piperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID171579157
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-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-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(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/C48H46F3N11O5S/c49-36-21-31(20-33-34(36)23-62(45(33)66)42(44(65)55-46-52-13-19-68-46)41-38-2-1-14-60(38)26-53-41)28-5-3-27(4-6-28)29-9-16-59(17-10-29)40(64)24-58-15-11-35(48(50,51)25-58)30-7-8-32-37(22-30)56-57-43(32)61-18-12-39(63)54-47(61)67/h3-8,13,19-22,26,29,35,42H,1-2,9-12,14-18,23-25H2,(H,56,57)(H,52,55,65)(H,54,63,67)
InChIKeySWSRMYSSHYMNAH-UHFFFAOYSA-N
XLogP6.58
TPSA181.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.03
LogP ≤ 56.58
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]piperidin-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]piperidin-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]piperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 171579157) 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]piperidin-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]piperidin-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]piperidin-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(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]piperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is SWSRMYSSHYMNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F3N11O5S/c49-36-21-31(20-33-34(36)23-62(45(33)66)42(44(65)55-46-52-13-19-68-46)41-38-2-1-14-60(38)26-53-41)28-5-3-27(4-6-28)29-9-16-59(17-10-29)40(64)24-58-15-11-35(48(50,51)25-58)30-7-8-32-37(22-30)56-57-43(32)61-18-12-39(63)54-47(61)67/h3-8,13,19-22,26,29,35,42H,1-2,9-12,14-18,23-25H2,(H,56,57)(H,52,55,65)(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-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1H-indazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-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]piperidin-4-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 6.58, 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]piperidin-4-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 171579157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).