N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C39H34F2N8O2 — CID 67161191

IUPACN-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)N1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C39H34F2N8O2/c1-25(50)47-20-16-39(23-47)17-21-48(24-39)29-13-11-27(12-14-29)44-38-42-18-15-32(45-38)36-35(46-33-10-2-3-19-49(33)36)26-6-4-7-28(22-26)43-37(51)34-30(40)8-5-9-31(34)41/h2-15,18-19,22H,16-17,20-21,23-24H2,1H3,(H,43,51)(H,42,44,45)
InChIKeyRMTRTGRHJDLDJB-UHFFFAOYSA-N
MW684.75 g/mol
LogP7.18
Rot. Bonds7

About N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67161191) has the molecular formula C39H34F2N8O2 and a molecular weight of 684.75 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID67161191
Molecular FormulaC39H34F2N8O2
Molecular Weight684.75 g/mol
Exact Mass684.28
IUPAC NameN-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)N1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C39H34F2N8O2/c1-25(50)47-20-16-39(23-47)17-21-48(24-39)29-13-11-27(12-14-29)44-38-42-18-15-32(45-38)36-35(46-33-10-2-3-19-49(33)36)26-6-4-7-28(22-26)43-37(51)34-30(40)8-5-9-31(34)41/h2-15,18-19,22H,16-17,20-21,23-24H2,1H3,(H,43,51)(H,42,44,45)
InChIKeyRMTRTGRHJDLDJB-UHFFFAOYSA-N
XLogP7.18
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 57.18
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-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 67161191) is N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CC(=O)N1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1.
What is the InChIKey of N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is RMTRTGRHJDLDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N8O2/c1-25(50)47-20-16-39(23-47)17-21-48(24-39)29-13-11-27(12-14-29)44-38-42-18-15-32(45-38)36-35(46-33-10-2-3-19-49(33)36)26-6-4-7-28(22-26)43-37(51)34-30(40)8-5-9-31(34)41/h2-15,18-19,22H,16-17,20-21,23-24H2,1H3,(H,43,51)(H,42,44,45).
What are the key properties of N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 684.75 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67161191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).