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

C35H29F2N7O — CID 44571765

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1
InChIInChI=1S/C35H29F2N7O/c36-27-12-7-13-28(37)32(27)42-34(45)25-10-6-9-24(21-25)31-33(44-19-2-1-14-30(44)41-31)29-15-16-38-35(40-29)39-26-11-5-8-23(20-26)22-43-17-3-4-18-43/h1-2,5-16,19-21H,3-4,17-18,22H2,(H,42,45)(H,38,39,40)
InChIKeyFVOSZWWLOFOCFP-UHFFFAOYSA-N
MW601.66 g/mol
LogP7.33
Rot. Bonds8

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

N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571765) has the molecular formula C35H29F2N7O and a molecular weight of 601.66 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571765
Molecular FormulaC35H29F2N7O
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1
InChIInChI=1S/C35H29F2N7O/c36-27-12-7-13-28(37)32(27)42-34(45)25-10-6-9-24(21-25)31-33(44-19-2-1-14-30(44)41-31)29-15-16-38-35(40-29)39-26-11-5-8-23(20-26)22-43-17-3-4-18-43/h1-2,5-16,19-21H,3-4,17-18,22H2,(H,42,45)(H,38,39,40)
InChIKeyFVOSZWWLOFOCFP-UHFFFAOYSA-N
XLogP7.33
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571765) is N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)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-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is FVOSZWWLOFOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N7O/c36-27-12-7-13-28(37)32(27)42-34(45)25-10-6-9-24(21-25)31-33(44-19-2-1-14-30(44)41-31)29-15-16-38-35(40-29)39-26-11-5-8-23(20-26)22-43-17-3-4-18-43/h1-2,5-16,19-21H,3-4,17-18,22H2,(H,42,45)(H,38,39,40).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 601.66 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).