N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride

C30H26ClFN5O4+ — CID 127041352

IUPACN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride
SMILESCC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl
InChIInChI=1S/C30H24FN5O4.ClH/c1-18-7-12-23(30(39)36(18)21-5-3-2-4-6-21)29(38)32-20-10-13-25(24(31)15-20)40-22-11-14-27-33-26(17-35(27)16-22)34-28(37)19-8-9-19;/h2-7,10-17,19,23H,8-9H2,1H3,(H-,32,34,37,38);1H/p+1
InChIKeyBIEQEAYPFKISHJ-UHFFFAOYSA-O
MW575.02 g/mol
LogP5.49
Rot. Bonds7

About N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride

N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride (PubChem CID 127041352) has the molecular formula C30H26ClFN5O4+ and a molecular weight of 575.02 g/mol. Its IUPAC name is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride
PubChem CID127041352
Molecular FormulaC30H26ClFN5O4+
Molecular Weight575.02 g/mol
Exact Mass574.17
IUPAC NameN-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride
SMILESCC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl
InChIInChI=1S/C30H24FN5O4.ClH/c1-18-7-12-23(30(39)36(18)21-5-3-2-4-6-21)29(38)32-20-10-13-25(24(31)15-20)40-22-11-14-27-33-26(17-35(27)16-22)34-28(37)19-8-9-19;/h2-7,10-17,19,23H,8-9H2,1H3,(H-,32,34,37,38);1H/p+1
InChIKeyBIEQEAYPFKISHJ-UHFFFAOYSA-O
XLogP5.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride (CID 127041352) is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride is CC1=[N+](c2ccccc2)C(=O)C(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)C=C1.Cl.
What is the InChIKey of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride?
The InChIKey is BIEQEAYPFKISHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H24FN5O4.ClH/c1-18-7-12-23(30(39)36(18)21-5-3-2-4-6-21)29(38)32-20-10-13-25(24(31)15-20)40-22-11-14-27-33-26(17-35(27)16-22)34-28(37)19-8-9-19;/h2-7,10-17,19,23H,8-9H2,1H3,(H-,32,34,37,38);1H/p+1.
What are the key properties of N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride?
N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride has a molecular weight of 575.02 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-methyl-2-oxo-1-phenyl-3H-pyridin-1-ium-3-carboxamide;hydrochloride is sourced from PubChem (CID 127041352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).