N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen

C48H60F2N10O5S — CID 156798530

IUPACN-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen
SMILESCC.CO.Nc1ccc(C2CCN(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)CC2)c(F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C45H44F2N10O4S.C2H6.CH4O.3H2/c46-35-21-28(20-33-34(35)24-57(44(33)61)41(43(60)53-45-49-13-19-62-45)40-38-2-1-14-56(38)26-51-40)4-3-27-5-8-37(50-23-27)42(59)52-31-11-17-55(18-12-31)39(58)25-54-15-9-29(10-16-54)32-7-6-30(48)22-36(32)47;2*1-2;;;/h5-8,13,19-23,26,29,31,41H,1-2,9-12,14-18,24-25,48H2,(H,52,59)(H,49,53,60);1-2H3;2H,1H3;3*1H
InChIKeyPNLSXSLZVCMEKM-UHFFFAOYSA-N
MW927.14 g/mol
LogP6.25
Rot. Bonds9

About N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen

N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen (PubChem CID 156798530) has the molecular formula C48H60F2N10O5S and a molecular weight of 927.14 g/mol. Its IUPAC name is N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen
PubChem CID156798530
Molecular FormulaC48H60F2N10O5S
Molecular Weight927.14 g/mol
Exact Mass926.44
IUPAC NameN-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen
SMILESCC.CO.Nc1ccc(C2CCN(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)CC2)c(F)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C45H44F2N10O4S.C2H6.CH4O.3H2/c46-35-21-28(20-33-34(35)24-57(44(33)61)41(43(60)53-45-49-13-19-62-45)40-38-2-1-14-56(38)26-51-40)4-3-27-5-8-37(50-23-27)42(59)52-31-11-17-55(18-12-31)39(58)25-54-15-9-29(10-16-54)32-7-6-30(48)22-36(32)47;2*1-2;;;/h5-8,13,19-23,26,29,31,41H,1-2,9-12,14-18,24-25,48H2,(H,52,59)(H,49,53,60);1-2H3;2H,1H3;3*1H
InChIKeyPNLSXSLZVCMEKM-UHFFFAOYSA-N
XLogP6.25
TPSA191.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.14
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen?
The IUPAC name of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen (CID 156798530) is N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen.
What is the SMILES notation for N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen?
The canonical SMILES for N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen is CC.CO.Nc1ccc(C2CCN(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)CC2)c(F)c1.[H][H].[H][H].[H][H].
What is the InChIKey of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen?
The InChIKey is PNLSXSLZVCMEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N10O4S.C2H6.CH4O.3H2/c46-35-21-28(20-33-34(35)24-57(44(33)61)41(43(60)53-45-49-13-19-62-45)40-38-2-1-14-56(38)26-51-40)4-3-27-5-8-37(50-23-27)42(59)52-31-11-17-55(18-12-31)39(58)25-54-15-9-29(10-16-54)32-7-6-30(48)22-36(32)47;2*1-2;;;/h5-8,13,19-23,26,29,31,41H,1-2,9-12,14-18,24-25,48H2,(H,52,59)(H,49,53,60);1-2H3;2H,1H3;3*1H.
What are the key properties of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen?
N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen has a molecular weight of 927.14 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide;ethane;methanol;molecular hydrogen is sourced from PubChem (CID 156798530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).