N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C41H39F3N8O — CID 71147563

IUPACN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C41H39F3N8O/c1-26-24-30(51-22-16-29(17-23-51)50-19-3-2-4-20-50)13-14-34(26)46-41-45-18-15-35(47-41)38-36(48-39-33(44)12-7-21-52(38)39)27-8-5-9-28(25-27)40(53)49-37-31(42)10-6-11-32(37)43/h5-15,18,21,24-25,29H,2-4,16-17,19-20,22-23H2,1H3,(H,49,53)(H,45,46,47)
InChIKeyAVOLLZHZGDSWCZ-UHFFFAOYSA-N
MW716.81 g/mol
LogP8.63
Rot. Bonds8

About N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 71147563) has the molecular formula C41H39F3N8O and a molecular weight of 716.81 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-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-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID71147563
Molecular FormulaC41H39F3N8O
Molecular Weight716.81 g/mol
Exact Mass716.32
IUPAC NameN-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1
InChIInChI=1S/C41H39F3N8O/c1-26-24-30(51-22-16-29(17-23-51)50-19-3-2-4-20-50)13-14-34(26)46-41-45-18-15-35(47-41)38-36(48-39-33(44)12-7-21-52(38)39)27-8-5-9-28(25-27)40(53)49-37-31(42)10-6-11-32(37)43/h5-15,18,21,24-25,29H,2-4,16-17,19-20,22-23H2,1H3,(H,49,53)(H,45,46,47)
InChIKeyAVOLLZHZGDSWCZ-UHFFFAOYSA-N
XLogP8.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 58.63
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-[8-fluoro-3-[2-[2-methyl-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-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 71147563) is N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-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-[8-fluoro-3-[2-[2-methyl-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-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(F)cccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is AVOLLZHZGDSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N8O/c1-26-24-30(51-22-16-29(17-23-51)50-19-3-2-4-20-50)13-14-34(26)46-41-45-18-15-35(47-41)38-36(48-39-33(44)12-7-21-52(38)39)27-8-5-9-28(25-27)40(53)49-37-31(42)10-6-11-32(37)43/h5-15,18,21,24-25,29H,2-4,16-17,19-20,22-23H2,1H3,(H,49,53)(H,45,46,47).
What are the key properties of N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 716.81 g/mol, XLogP of 8.63, 8 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-[8-fluoro-3-[2-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 71147563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).