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

C21H22ClF2N7O2 — CID 46230989

IUPAC3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea
SMILESCn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCCCC3)c(F)c2)n1
InChIInChI=1S/C21H22ClF2N7O2/c1-30-28-20(27-29-30)19-15(8-13(22)9-17(19)24)12-7-16(23)18(25-10-12)11-26-21(32)31(33)14-5-3-2-4-6-14/h7-10,14,33H,2-6,11H2,1H3,(H,26,32)
InChIKeyJMQKQWJOUXTMOM-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.10
Rot. Bonds5

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

3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea (PubChem CID 46230989) has the molecular formula C21H22ClF2N7O2 and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea.

Molecular Properties

Compound Name3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea
PubChem CID46230989
Molecular FormulaC21H22ClF2N7O2
Molecular Weight477.90 g/mol
Exact Mass477.15
IUPAC Name3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea
SMILESCn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCCCC3)c(F)c2)n1
InChIInChI=1S/C21H22ClF2N7O2/c1-30-28-20(27-29-30)19-15(8-13(22)9-17(19)24)12-7-16(23)18(25-10-12)11-26-21(32)31(33)14-5-3-2-4-6-14/h7-10,14,33H,2-6,11H2,1H3,(H,26,32)
InChIKeyJMQKQWJOUXTMOM-UHFFFAOYSA-N
XLogP4.10
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.10
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

(R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-4,4-difluoro-1-hydroxycyclohexanecarboxamide
CID 24884552
(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-cyclohexyl-1-hydroxyurea?
The IUPAC name of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea (CID 46230989) is 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea.
What is the SMILES notation for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea?
The canonical SMILES for 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea is Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCCCC3)c(F)c2)n1.
What is the InChIKey of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea?
The InChIKey is JMQKQWJOUXTMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N7O2/c1-30-28-20(27-29-30)19-15(8-13(22)9-17(19)24)12-7-16(23)18(25-10-12)11-26-21(32)31(33)14-5-3-2-4-6-14/h7-10,14,33H,2-6,11H2,1H3,(H,26,32).
What are the key properties of 3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea?
3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-cyclohexyl-1-hydroxyurea has a molecular weight of 477.90 g/mol, XLogP of 4.10, 5 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-cyclohexyl-1-hydroxyurea is sourced from PubChem (CID 46230989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).