3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea

C16H14ClF2N7O2 — CID 46230893

IUPAC3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C16H14ClF2N7O2/c1-25(28)16(27)21-7-13-11(18)3-8(6-20-13)10-4-9(17)5-12(19)14(10)15-22-24-26(2)23-15/h3-6,28H,7H2,1-2H3,(H,21,27)
InChIKeyROSKUTAZMURVPJ-UHFFFAOYSA-N
MW409.78 g/mol
LogP2.40
Rot. Bonds4

About 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea

3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea (PubChem CID 46230893) has the molecular formula C16H14ClF2N7O2 and a molecular weight of 409.78 g/mol. Its IUPAC name is 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
PubChem CID46230893
Molecular FormulaC16H14ClF2N7O2
Molecular Weight409.78 g/mol
Exact Mass409.09
IUPAC Name3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C16H14ClF2N7O2/c1-25(28)16(27)21-7-13-11(18)3-8(6-20-13)10-4-9(17)5-12(19)14(10)15-22-24-26(2)23-15/h3-6,28H,7H2,1-2H3,(H,21,27)
InChIKeyROSKUTAZMURVPJ-UHFFFAOYSA-N
XLogP2.40
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-3,3-difluoro-1-hydroxycyclopentanecarboxamide
CID 44593650
(R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-ethyl-2-(2,2,2-trifluoroacetyl)hydrazinecarboxamide
CID 46230203
(2R)-N-[(1R)-1-[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 44455004
(2R)-N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 44455035
(R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-hydroxycyclopentanecarboxamide
CID 44580743
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(4,4-difluorocyclohexyl)-1-hydroxyurea
CID 46216675
(R)-N-(1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-ethyl-2-(2,2,2-trifluoroacetyl)hydrazinecarboxamide
CID 46230163
(R)-N-(1-(5-(3,5-dichloro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-ethyl-2-(2,2,2-trifluoroacetyl)hydrazinecarboxamide
CID 46230202
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 46230939
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclopentyl-1-hydroxyurea
CID 46230941
3-[[5-[5-Chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(1,3-difluoropropan-2-yl)-1-hydroxyurea
CID 46230990
(R)-3-(1-(5-(5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-hydroxy-1-methylurea
CID 46230833

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
The IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea (CID 46230893) is 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
The canonical SMILES for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea is CN(O)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.
What is the InChIKey of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
The InChIKey is ROSKUTAZMURVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N7O2/c1-25(28)16(27)21-7-13-11(18)3-8(6-20-13)10-4-9(17)5-12(19)14(10)15-22-24-26(2)23-15/h3-6,28H,7H2,1-2H3,(H,21,27).
What are the key properties of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea?
3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea has a molecular weight of 409.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxy-1-methylurea is sourced from PubChem (CID 46230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).