N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C42H43F2N8O2+ — CID 68721760

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc([N+]2(C3CCNCC3)CCC(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O2/c1-27-17-23-52(24-18-27,30-14-19-45-20-15-30)31-12-13-34(36(26-31)54-2)47-42-46-21-16-35(48-42)40-38(49-37-11-3-4-22-51(37)40)28-7-5-8-29(25-28)41(53)50-39-32(43)9-6-10-33(39)44/h3-13,16,21-22,25-27,30,45H,14-15,17-20,23-24H2,1-2H3,(H-,46,47,48,50,53)/p+1
InChIKeyGMLGNHRMYMFCBI-UHFFFAOYSA-O
MW729.86 g/mol
LogP8.23
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 68721760) has the molecular formula C42H43F2N8O2+ and a molecular weight of 729.86 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID68721760
Molecular FormulaC42H43F2N8O2+
Molecular Weight729.86 g/mol
Exact Mass729.35
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc([N+]2(C3CCNCC3)CCC(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O2/c1-27-17-23-52(24-18-27,30-14-19-45-20-15-30)31-12-13-34(36(26-31)54-2)47-42-46-21-16-35(48-42)40-38(49-37-11-3-4-22-51(37)40)28-7-5-8-29(25-28)41(53)50-39-32(43)9-6-10-33(39)44/h3-13,16,21-22,25-27,30,45H,14-15,17-20,23-24H2,1-2H3,(H-,46,47,48,50,53)/p+1
InChIKeyGMLGNHRMYMFCBI-UHFFFAOYSA-O
XLogP8.23
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.86
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 68721760) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc([N+]2(C3CCNCC3)CCC(C)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is GMLGNHRMYMFCBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H42F2N8O2/c1-27-17-23-52(24-18-27,30-14-19-45-20-15-30)31-12-13-34(36(26-31)54-2)47-42-46-21-16-35(48-42)40-38(49-37-11-3-4-22-51(37)40)28-7-5-8-29(25-28)41(53)50-39-32(43)9-6-10-33(39)44/h3-13,16,21-22,25-27,30,45H,14-15,17-20,23-24H2,1-2H3,(H-,46,47,48,50,53)/p+1.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 729.86 g/mol, XLogP of 8.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 68721760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).