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

C42H42F2N8O — CID 59452965

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O/c1-2-28-27-32(51-24-18-31(19-25-51)50-21-5-3-6-22-50)15-16-35(28)46-42-45-20-17-36(47-42)40-38(48-37-14-4-7-23-52(37)40)29-10-8-11-30(26-29)41(53)49-39-33(43)12-9-13-34(39)44/h4,7-17,20,23,26-27,31H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47)
InChIKeyFGRUXLQZKPJXGV-UHFFFAOYSA-N
MW712.85 g/mol
LogP8.75
Rot. Bonds9

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452965) has the molecular formula C42H42F2N8O and a molecular weight of 712.85 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-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-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452965
Molecular FormulaC42H42F2N8O
Molecular Weight712.85 g/mol
Exact Mass712.34
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H42F2N8O/c1-2-28-27-32(51-24-18-31(19-25-51)50-21-5-3-6-22-50)15-16-35(28)46-42-45-20-17-36(47-42)40-38(48-37-14-4-7-23-52(37)40)29-10-8-11-30(26-29)41(53)49-39-33(43)12-9-13-34(39)44/h4,7-17,20,23,26-27,31H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47)
InChIKeyFGRUXLQZKPJXGV-UHFFFAOYSA-N
XLogP8.75
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-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-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452965) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-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-ethyl-4-(4-piperidin-1-ylpiperidin-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-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCc1cc(N2CCC(N3CCCCC3)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-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is FGRUXLQZKPJXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N8O/c1-2-28-27-32(51-24-18-31(19-25-51)50-21-5-3-6-22-50)15-16-35(28)46-42-45-20-17-36(47-42)40-38(48-37-14-4-7-23-52(37)40)29-10-8-11-30(26-29)41(53)49-39-33(43)12-9-13-34(39)44/h4,7-17,20,23,26-27,31H,2-3,5-6,18-19,21-22,24-25H2,1H3,(H,49,53)(H,45,46,47).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 712.85 g/mol, XLogP of 8.75, 9 rotatable bonds, 2 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-ethyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).