1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one

C28H28FN9O4 — CID 157071374

IUPAC1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
SMILESCOc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(O)C5COC5)c4n3)nn2)c1F
InChIInChI=1S/C28H28FN9O4/c1-41-25-7-5-23(38-15-30-33-35-38)20(26(25)29)4-6-24(39)22-12-37(34-32-22)11-19-10-36-9-17(16-2-3-16)8-21(28(36)31-19)27(40)18-13-42-14-18/h5,7-10,12,15-16,18,27,40H,2-4,6,11,13-14H2,1H3
InChIKeyLKRKDWJBFAOZNL-UHFFFAOYSA-N
MW573.59 g/mol
LogP2.47
Rot. Bonds11

About 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one

1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one (PubChem CID 157071374) has the molecular formula C28H28FN9O4 and a molecular weight of 573.59 g/mol. Its IUPAC name is 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
PubChem CID157071374
Molecular FormulaC28H28FN9O4
Molecular Weight573.59 g/mol
Exact Mass573.22
IUPAC Name1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
SMILESCOc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(O)C5COC5)c4n3)nn2)c1F
InChIInChI=1S/C28H28FN9O4/c1-41-25-7-5-23(38-15-30-33-35-38)20(26(25)29)4-6-24(39)22-12-37(34-32-22)11-19-10-36-9-17(16-2-3-16)8-21(28(36)31-19)27(40)18-13-42-14-18/h5,7-10,12,15-16,18,27,40H,2-4,6,11,13-14H2,1H3
InChIKeyLKRKDWJBFAOZNL-UHFFFAOYSA-N
XLogP2.47
TPSA147.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
The IUPAC name of 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one (CID 157071374) is 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one is COc1ccc(-n2cnnn2)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(O)C5COC5)c4n3)nn2)c1F.
What is the InChIKey of 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
The InChIKey is LKRKDWJBFAOZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O4/c1-41-25-7-5-23(38-15-30-33-35-38)20(26(25)29)4-6-24(39)22-12-37(34-32-22)11-19-10-36-9-17(16-2-3-16)8-21(28(36)31-19)27(40)18-13-42-14-18/h5,7-10,12,15-16,18,27,40H,2-4,6,11,13-14H2,1H3.
What are the key properties of 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one?
1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one has a molecular weight of 573.59 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 157071374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).