2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C35H34F2N6O3S — CID 162718580

IUPAC2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O
InChIInChI=1S/C35H34F2N6O3S/c36-32(37)26-16-25(8-5-22-3-6-23(7-4-22)18-41-13-9-24(20-44)10-14-41)17-27-28(26)19-43(34(27)46)31(33(45)40-35-38-11-15-47-35)30-29-2-1-12-42(29)21-39-30/h3-4,6-7,11,15-17,21,24,31-32,44H,1-2,9-10,12-14,18-20H2,(H,38,40,45)
InChIKeyACAARKVFRVCUMK-UHFFFAOYSA-N
MW656.76 g/mol
LogP5.16
Rot. Bonds8

About 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 162718580) has the molecular formula C35H34F2N6O3S and a molecular weight of 656.76 g/mol. Its IUPAC name is 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID162718580
Molecular FormulaC35H34F2N6O3S
Molecular Weight656.76 g/mol
Exact Mass656.24
IUPAC Name2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O
InChIInChI=1S/C35H34F2N6O3S/c36-32(37)26-16-25(8-5-22-3-6-23(7-4-22)18-41-13-9-24(20-44)10-14-41)17-27-28(26)19-43(34(27)46)31(33(45)40-35-38-11-15-47-35)30-29-2-1-12-42(29)21-39-30/h3-4,6-7,11,15-17,21,24,31-32,44H,1-2,9-10,12-14,18-20H2,(H,38,40,45)
InChIKeyACAARKVFRVCUMK-UHFFFAOYSA-N
XLogP5.16
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 162718580) is 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O.
What is the InChIKey of 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ACAARKVFRVCUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O3S/c36-32(37)26-16-25(8-5-22-3-6-23(7-4-22)18-41-13-9-24(20-44)10-14-41)17-27-28(26)19-43(34(27)46)31(33(45)40-35-38-11-15-47-35)30-29-2-1-12-42(29)21-39-30/h3-4,6-7,11,15-17,21,24,31-32,44H,1-2,9-10,12-14,18-20H2,(H,38,40,45).
What are the key properties of 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 656.76 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(difluoromethyl)-5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 162718580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).