[(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone

C30H28ClFN9O2+ — CID 170422495

IUPAC[(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H]1CC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1O)n1cc(-c2ccncc2)cn1)N1CCCC1
InChIInChI=1S/C30H28ClFN9O2/c31-24-4-6-26(40-18-34-36-37-40)28(29(24)32)20-3-5-25(41(43)17-20)27(14-21-13-23(21)30(42)38-11-1-2-12-38)39-16-22(15-35-39)19-7-9-33-10-8-19/h3-10,15-18,21,23,27,43H,1-2,11-14H2/q+1/t21-,23+,27?/m0/s1
InChIKeyWLSHBQVPYYHJRY-NVJHJAMWSA-N
MW601.07 g/mol
LogP4.14
Rot. Bonds8

About [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone

[(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone (PubChem CID 170422495) has the molecular formula C30H28ClFN9O2+ and a molecular weight of 601.07 g/mol. Its IUPAC name is [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone
PubChem CID170422495
Molecular FormulaC30H28ClFN9O2+
Molecular Weight601.07 g/mol
Exact Mass600.20
IUPAC Name[(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H]1CC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1O)n1cc(-c2ccncc2)cn1)N1CCCC1
InChIInChI=1S/C30H28ClFN9O2/c31-24-4-6-26(40-18-34-36-37-40)28(29(24)32)20-3-5-25(41(43)17-20)27(14-21-13-23(21)30(42)38-11-1-2-12-38)39-16-22(15-35-39)19-7-9-33-10-8-19/h3-10,15-18,21,23,27,43H,1-2,11-14H2/q+1/t21-,23+,27?/m0/s1
InChIKeyWLSHBQVPYYHJRY-NVJHJAMWSA-N
XLogP4.14
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.07
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone (CID 170422495) is [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1C[C@H]1CC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1O)n1cc(-c2ccncc2)cn1)N1CCCC1.
What is the InChIKey of [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WLSHBQVPYYHJRY-NVJHJAMWSA-N. The full InChI is InChI=1S/C30H28ClFN9O2/c31-24-4-6-26(40-18-34-36-37-40)28(29(24)32)20-3-5-25(41(43)17-20)27(14-21-13-23(21)30(42)38-11-1-2-12-38)39-16-22(15-35-39)19-7-9-33-10-8-19/h3-10,15-18,21,23,27,43H,1-2,11-14H2/q+1/t21-,23+,27?/m0/s1.
What are the key properties of [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone?
[(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone has a molecular weight of 601.07 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]cyclopropyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 170422495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).