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

C39H36F2N8O — CID 67161876

IUPACN-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCCN1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C39H36F2N8O/c1-2-47-21-17-39(24-47)18-22-48(25-39)29-14-12-27(13-15-29)44-38-42-19-16-32(45-38)36-35(46-33-11-3-4-20-49(33)36)26-7-5-8-28(23-26)43-37(50)34-30(40)9-6-10-31(34)41/h3-16,19-20,23H,2,17-18,21-22,24-25H2,1H3,(H,43,50)(H,42,44,45)
InChIKeyVWRYQTWKTLLHQT-UHFFFAOYSA-N
MW670.77 g/mol
LogP7.65
Rot. Bonds8

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

N-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67161876) has the molecular formula C39H36F2N8O and a molecular weight of 670.77 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID67161876
Molecular FormulaC39H36F2N8O
Molecular Weight670.77 g/mol
Exact Mass670.30
IUPAC NameN-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCCN1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C39H36F2N8O/c1-2-47-21-17-39(24-47)18-22-48(25-39)29-14-12-27(13-15-29)44-38-42-19-16-32(45-38)36-35(46-33-11-3-4-20-49(33)36)26-7-5-8-28(23-26)43-37(50)34-30(40)9-6-10-31(34)41/h3-16,19-20,23H,2,17-18,21-22,24-25H2,1H3,(H,43,50)(H,42,44,45)
InChIKeyVWRYQTWKTLLHQT-UHFFFAOYSA-N
XLogP7.65
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 57.65
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-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-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-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 67161876) is N-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-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-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-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-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CCN1CCC2(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-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is VWRYQTWKTLLHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N8O/c1-2-47-21-17-39(24-47)18-22-48(25-39)29-14-12-27(13-15-29)44-38-42-19-16-32(45-38)36-35(46-33-11-3-4-20-49(33)36)26-7-5-8-28(23-26)43-37(50)34-30(40)9-6-10-31(34)41/h3-16,19-20,23H,2,17-18,21-22,24-25H2,1H3,(H,43,50)(H,42,44,45).
What are the key properties of N-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 670.77 g/mol, XLogP of 7.65, 8 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-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67161876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).