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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide

C51H48F3N13O6S — CID 156505971

IUPAC5-[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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(NC(=O)c5ccc(C#Cc6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3(F)F)cc21
InChIInChI=1S/C51H48F3N13O6S/c1-62-40-23-31(7-8-33(40)45(61-62)66-19-13-41(68)59-50(66)73)36-12-16-63(27-51(36,53)54)26-42(69)64-17-10-32(11-18-64)58-46(70)38-9-6-29(24-56-38)4-5-30-21-34-35(37(52)22-30)25-67(48(34)72)44(47(71)60-49-55-14-20-74-49)43-39-3-2-15-65(39)28-57-43/h6-9,14,20-24,28,32,36,44H,2-3,10-13,15-19,25-27H2,1H3,(H,58,70)(H,55,60,71)(H,59,68,73)
InChIKeyJCQMIEKRSWWEJI-UHFFFAOYSA-N
MW1028.09 g/mol
LogP4.73
Rot. Bonds10

About 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide

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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 156505971) has the molecular formula C51H48F3N13O6S and a molecular weight of 1028.09 g/mol. Its IUPAC name is 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID156505971
Molecular FormulaC51H48F3N13O6S
Molecular Weight1028.09 g/mol
Exact Mass1027.35
IUPAC Name5-[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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(NC(=O)c5ccc(C#Cc6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3(F)F)cc21
InChIInChI=1S/C51H48F3N13O6S/c1-62-40-23-31(7-8-33(40)45(61-62)66-19-13-41(68)59-50(66)73)36-12-16-63(27-51(36,53)54)26-42(69)64-17-10-32(11-18-64)58-46(70)38-9-6-29(24-56-38)4-5-30-21-34-35(37(52)22-30)25-67(48(34)72)44(47(71)60-49-55-14-20-74-49)43-39-3-2-15-65(39)28-57-43/h6-9,14,20-24,28,32,36,44H,2-3,10-13,15-19,25-27H2,1H3,(H,58,70)(H,55,60,71)(H,59,68,73)
InChIKeyJCQMIEKRSWWEJI-UHFFFAOYSA-N
XLogP4.73
TPSA212.89 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.09
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide (CID 156505971) is 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCC(NC(=O)c5ccc(C#Cc6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cn5)CC4)CC3(F)F)cc21.
What is the InChIKey of 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is JCQMIEKRSWWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48F3N13O6S/c1-62-40-23-31(7-8-33(40)45(61-62)66-19-13-41(68)59-50(66)73)36-12-16-63(27-51(36,53)54)26-42(69)64-17-10-32(11-18-64)58-46(70)38-9-6-29(24-56-38)4-5-30-21-34-35(37(52)22-30)25-67(48(34)72)44(47(71)60-49-55-14-20-74-49)43-39-3-2-15-65(39)28-57-43/h6-9,14,20-24,28,32,36,44H,2-3,10-13,15-19,25-27H2,1H3,(H,58,70)(H,55,60,71)(H,59,68,73).
What are the key properties of 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide?
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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 1028.09 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[1-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 156505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).