7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid

C38H32F2N8O3 — CID 70662625

IUPAC7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCN(C(=O)O)C5)C4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C38H32F2N8O3/c39-28-7-4-8-29(40)32(28)35(49)42-26-6-3-5-24(21-26)33-34(48-18-2-1-9-31(48)45-33)30-14-17-41-36(44-30)43-25-10-12-27(13-11-25)46-19-15-38(22-46)16-20-47(23-38)37(50)51/h1-14,17-18,21H,15-16,19-20,22-23H2,(H,42,49)(H,50,51)(H,41,43,44)
InChIKeyUYRDGODCLHLCPY-UHFFFAOYSA-N
MW686.72 g/mol
LogP7.31
Rot. Bonds7

About 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid

7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid (PubChem CID 70662625) has the molecular formula C38H32F2N8O3 and a molecular weight of 686.72 g/mol. Its IUPAC name is 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
PubChem CID70662625
Molecular FormulaC38H32F2N8O3
Molecular Weight686.72 g/mol
Exact Mass686.26
IUPAC Name7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCN(C(=O)O)C5)C4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C38H32F2N8O3/c39-28-7-4-8-29(40)32(28)35(49)42-26-6-3-5-24(21-26)33-34(48-18-2-1-9-31(48)45-33)30-14-17-41-36(44-30)43-25-10-12-27(13-11-25)46-19-15-38(22-46)16-20-47(23-38)37(50)51/h1-14,17-18,21H,15-16,19-20,22-23H2,(H,42,49)(H,50,51)(H,41,43,44)
InChIKeyUYRDGODCLHLCPY-UHFFFAOYSA-N
XLogP7.31
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid?
The IUPAC name of 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid (CID 70662625) is 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid.
What is the SMILES notation for 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid?
The canonical SMILES for 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCN(C(=O)O)C5)C4)cc3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid?
The InChIKey is UYRDGODCLHLCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2N8O3/c39-28-7-4-8-29(40)32(28)35(49)42-26-6-3-5-24(21-26)33-34(48-18-2-1-9-31(48)45-33)30-14-17-41-36(44-30)43-25-10-12-27(13-11-25)46-19-15-38(22-46)16-20-47(23-38)37(50)51/h1-14,17-18,21H,15-16,19-20,22-23H2,(H,42,49)(H,50,51)(H,41,43,44).
What are the key properties of 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid?
7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid has a molecular weight of 686.72 g/mol, XLogP of 7.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid is sourced from PubChem (CID 70662625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).