1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea

C19H20ClF2N7O2 — CID 46230940

IUPAC1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea
SMILESCn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(C)(C)C)c(F)c2)n1
InChIInChI=1S/C19H20ClF2N7O2/c1-19(2,3)29(31)18(30)24-9-15-13(21)5-10(8-23-15)12-6-11(20)7-14(22)16(12)17-25-27-28(4)26-17/h5-8,31H,9H2,1-4H3,(H,24,30)
InChIKeyYDNCDRQVYZSSRL-UHFFFAOYSA-N
MW451.87 g/mol
LogP3.57
Rot. Bonds4

About 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea

1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea (PubChem CID 46230940) has the molecular formula C19H20ClF2N7O2 and a molecular weight of 451.87 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea
PubChem CID46230940
Molecular FormulaC19H20ClF2N7O2
Molecular Weight451.87 g/mol
Exact Mass451.13
IUPAC Name1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea
SMILESCn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(C)(C)C)c(F)c2)n1
InChIInChI=1S/C19H20ClF2N7O2/c1-19(2,3)29(31)18(30)24-9-15-13(21)5-10(8-23-15)12-6-11(20)7-14(22)16(12)17-25-27-28(4)26-17/h5-8,31H,9H2,1-4H3,(H,24,30)
InChIKeyYDNCDRQVYZSSRL-UHFFFAOYSA-N
XLogP3.57
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 53.57
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

3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea
CID 89039237
3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 89039284
tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
CID 67979243
N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide
CID 149070767
1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea
CID 70858826
N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 160824910
N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382922
1-acetamido-3-[[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]methyl]urea
CID 89039148
(1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid
CID 171929331
5-(3,5-dichlorophenyl)-2-methyltetrazole
CID 2730559
N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 57383098
3-[3-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]butyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
CID 87468214

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea (CID 46230940) is 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea is Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(C)(C)C)c(F)c2)n1.
What is the InChIKey of 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea?
The InChIKey is YDNCDRQVYZSSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N7O2/c1-19(2,3)29(31)18(30)24-9-15-13(21)5-10(8-23-15)12-6-11(20)7-14(22)16(12)17-25-27-28(4)26-17/h5-8,31H,9H2,1-4H3,(H,24,30).
What are the key properties of 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea?
1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea has a molecular weight of 451.87 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 46230940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).