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

C40H38F2N8O2 — CID 44571815

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H38F2N8O2/c1-52-34-25-29(49-22-16-28(17-23-49)48-19-4-5-20-48)13-14-32(34)44-40-43-18-15-33(45-40)38-36(46-35-12-2-3-21-50(35)38)26-8-6-9-27(24-26)39(51)47-37-30(41)10-7-11-31(37)42/h2-3,6-15,18,21,24-25,28H,4-5,16-17,19-20,22-23H2,1H3,(H,47,51)(H,43,44,45)
InChIKeyRMAFRQFHWPJSJM-UHFFFAOYSA-N
MW700.79 g/mol
LogP7.81
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571815) has the molecular formula C40H38F2N8O2 and a molecular weight of 700.79 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-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-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571815
Molecular FormulaC40H38F2N8O2
Molecular Weight700.79 g/mol
Exact Mass700.31
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H38F2N8O2/c1-52-34-25-29(49-22-16-28(17-23-49)48-19-4-5-20-48)13-14-32(34)44-40-43-18-15-33(45-40)38-36(46-35-12-2-3-21-50(35)38)26-8-6-9-27(24-26)39(51)47-37-30(41)10-7-11-31(37)42/h2-3,6-15,18,21,24-25,28H,4-5,16-17,19-20,22-23H2,1H3,(H,47,51)(H,43,44,45)
InChIKeyRMAFRQFHWPJSJM-UHFFFAOYSA-N
XLogP7.81
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-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-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571815) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-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-methoxy-4-(4-pyrrolidin-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-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCCC3)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-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is RMAFRQFHWPJSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N8O2/c1-52-34-25-29(49-22-16-28(17-23-49)48-19-4-5-20-48)13-14-32(34)44-40-43-18-15-33(45-40)38-36(46-35-12-2-3-21-50(35)38)26-8-6-9-27(24-26)39(51)47-37-30(41)10-7-11-31(37)42/h2-3,6-15,18,21,24-25,28H,4-5,16-17,19-20,22-23H2,1H3,(H,47,51)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-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-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 700.79 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).