methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate

C28H27FN6O4 — CID 70296621

IUPACmethyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cn4ccccc4n3)CC2)c1
InChIInChI=1S/C28H27FN6O4/c1-39-28(38)17-5-4-6-21(13-17)31-25-22(14-18(29)15-30-25)26(36)32-19-8-10-20(11-9-19)33-27(37)23-16-35-12-3-2-7-24(35)34-23/h2-7,12-16,19-20H,8-11H2,1H3,(H,30,31)(H,32,36)(H,33,37)
InChIKeyITSGBQRGZCTCPA-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.87
Rot. Bonds7

About methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate

methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate (PubChem CID 70296621) has the molecular formula C28H27FN6O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate
PubChem CID70296621
Molecular FormulaC28H27FN6O4
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC Namemethyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cn4ccccc4n3)CC2)c1
InChIInChI=1S/C28H27FN6O4/c1-39-28(38)17-5-4-6-21(13-17)31-25-22(14-18(29)15-30-25)26(36)32-19-8-10-20(11-9-19)33-27(37)23-16-35-12-3-2-7-24(35)34-23/h2-7,12-16,19-20H,8-11H2,1H3,(H,30,31)(H,32,36)(H,33,37)
InChIKeyITSGBQRGZCTCPA-UHFFFAOYSA-N
XLogP3.87
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate (CID 70296621) is methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cn4ccccc4n3)CC2)c1.
What is the InChIKey of methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate?
The InChIKey is ITSGBQRGZCTCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4/c1-39-28(38)17-5-4-6-21(13-17)31-25-22(14-18(29)15-30-25)26(36)32-19-8-10-20(11-9-19)33-27(37)23-16-35-12-3-2-7-24(35)34-23/h2-7,12-16,19-20H,8-11H2,1H3,(H,30,31)(H,32,36)(H,33,37).
What are the key properties of methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate?
methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate has a molecular weight of 530.56 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-3-[[4-(imidazo[1,2-a]pyridine-2-carbonylamino)cyclohexyl]carbamoyl]-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 70296621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).