N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C38H31F2N9O3 — CID 59452977

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(-c2nnc(CN3CCCC3)o2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C38H31F2N9O3/c1-51-30-21-25(37-47-46-32(52-37)22-48-17-4-5-18-48)13-14-28(30)42-38-41-16-15-29(43-38)35-33(44-31-12-2-3-19-49(31)35)23-8-6-9-24(20-23)36(50)45-34-26(39)10-7-11-27(34)40/h2-3,6-16,19-21H,4-5,17-18,22H2,1H3,(H,45,50)(H,41,42,43)
InChIKeyIVHPWNUUMWSZTE-UHFFFAOYSA-N
MW699.72 g/mol
LogP7.39
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452977) has the molecular formula C38H31F2N9O3 and a molecular weight of 699.72 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-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-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452977
Molecular FormulaC38H31F2N9O3
Molecular Weight699.72 g/mol
Exact Mass699.25
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(-c2nnc(CN3CCCC3)o2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C38H31F2N9O3/c1-51-30-21-25(37-47-46-32(52-37)22-48-17-4-5-18-48)13-14-28(30)42-38-41-16-15-29(43-38)35-33(44-31-12-2-3-19-49(31)35)23-8-6-9-24(20-23)36(50)45-34-26(39)10-7-11-27(34)40/h2-3,6-16,19-21H,4-5,17-18,22H2,1H3,(H,45,50)(H,41,42,43)
InChIKeyIVHPWNUUMWSZTE-UHFFFAOYSA-N
XLogP7.39
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-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-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452977) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-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-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-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-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(-c2nnc(CN3CCCC3)o2)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-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is IVHPWNUUMWSZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F2N9O3/c1-51-30-21-25(37-47-46-32(52-37)22-48-17-4-5-18-48)13-14-28(30)42-38-41-16-15-29(43-38)35-33(44-31-12-2-3-19-49(31)35)23-8-6-9-24(20-23)36(50)45-34-26(39)10-7-11-27(34)40/h2-3,6-16,19-21H,4-5,17-18,22H2,1H3,(H,45,50)(H,41,42,43).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 699.72 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).