N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

C27H29FN6O2 — CID 86764686

IUPACN-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)Nc2cc(CN(C)C)ccc2F)cc1NC(=O)c1cnc2ccccn12
InChIInChI=1S/C27H29FN6O2/c1-17-8-10-20(14-22(17)31-26(35)24-15-29-25-7-5-6-12-34(24)25)18(2)30-27(36)32-23-13-19(16-33(3)4)9-11-21(23)28/h5-15,18H,16H2,1-4H3,(H,31,35)(H2,30,32,36)/t18-/m0/s1
InChIKeyKJGKWZJUEDJYGP-SFHVURJKSA-N
MW488.57 g/mol
LogP4.98
Rot. Bonds7

About N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 86764686) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID86764686
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC NameN-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)Nc2cc(CN(C)C)ccc2F)cc1NC(=O)c1cnc2ccccn12
InChIInChI=1S/C27H29FN6O2/c1-17-8-10-20(14-22(17)31-26(35)24-15-29-25-7-5-6-12-34(24)25)18(2)30-27(36)32-23-13-19(16-33(3)4)9-11-21(23)28/h5-15,18H,16H2,1-4H3,(H,31,35)(H2,30,32,36)/t18-/m0/s1
InChIKeyKJGKWZJUEDJYGP-SFHVURJKSA-N
XLogP4.98
TPSA90.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[[[3-[(dimethylamino)methyl]phenyl]carbamoylamino]methyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 86764679
N-[2-methyl-5-[1-(1,2,3,4-tetrahydroisoquinolin-5-ylcarbamoylamino)ethyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 123738439
N-[2-methyl-5-[1-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)carbamoylamino]ethyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 123966006
N-[5-[(1S)-1-[[3-(2,2-difluoroethoxy)benzoyl]amino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 86764466
ethane;N-[2-methyl-5-[(prop-1-en-2-ylamino)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 144771657
ethane;N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-(2-methoxyethoxy)imidazo[1,2-a]pyridine-3-carboxamide
CID 144771651
ethane;N-[5-[(1S)-1-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylphenyl]-7-(2-hydroxyethoxy)imidazo[1,2-a]pyridine-3-carboxamide
CID 144771693
N-[2-methyl-5-[(pyridine-3-carbonylamino)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 86763809
N-[2-methyl-5-[(1S)-2-methyl-1-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 144771694
N-[5-[[2-(4-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 78048635
N-[2-methyl-5-[2,2,2-trifluoro-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 123197112
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 166360892

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 86764686) is N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide is Cc1ccc([C@H](C)NC(=O)Nc2cc(CN(C)C)ccc2F)cc1NC(=O)c1cnc2ccccn12.
What is the InChIKey of N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is KJGKWZJUEDJYGP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-17-8-10-20(14-22(17)31-26(35)24-15-29-25-7-5-6-12-34(24)25)18(2)30-27(36)32-23-13-19(16-33(3)4)9-11-21(23)28/h5-15,18H,16H2,1-4H3,(H,31,35)(H2,30,32,36)/t18-/m0/s1.
What are the key properties of N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-[[5-[(dimethylamino)methyl]-2-fluorophenyl]carbamoylamino]ethyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 86764686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).