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

C18H16ClF4N7O2 — CID 46230990

IUPAC3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(1,3-difluoropropan-2-yl)-1-hydroxyurea
SMILESCn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(CF)CF)c(F)c2)n1
InChIInChI=1S/C18H16ClF4N7O2/c1-29-27-17(26-28-29)16-12(3-10(19)4-14(16)23)9-2-13(22)15(24-7-9)8-25-18(31)30(32)11(5-20)6-21/h2-4,7,11,32H,5-6,8H2,1H3,(H,25,31)
InChIKeyKCYRENAMDIHNMV-UHFFFAOYSA-N
MW473.82 g/mol
LogP3.08
Rot. Bonds7

About 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

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 (PubChem CID 46230990) has the molecular formula C18H16ClF4N7O2 and a molecular weight of 473.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(1,3-difluoropropan-2-yl)-1-hydroxyurea
PubChem CID46230990
Molecular FormulaC18H16ClF4N7O2
Molecular Weight473.82 g/mol
Exact Mass473.10
IUPAC Name3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-(1,3-difluoropropan-2-yl)-1-hydroxyurea
SMILESCn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(CF)CF)c(F)c2)n1
InChIInChI=1S/C18H16ClF4N7O2/c1-29-27-17(26-28-29)16-12(3-10(19)4-14(16)23)9-2-13(22)15(24-7-9)8-25-18(31)30(32)11(5-20)6-21/h2-4,7,11,32H,5-6,8H2,1H3,(H,25,31)
InChIKeyKCYRENAMDIHNMV-UHFFFAOYSA-N
XLogP3.08
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.82
LogP ≤ 53.08
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
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
(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-(1,3-difluoropropan-2-yl)-1-hydroxyurea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C(CF)CF)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-(1,3-difluoropropan-2-yl)-1-hydroxyurea?
The InChIKey is KCYRENAMDIHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N7O2/c1-29-27-17(26-28-29)16-12(3-10(19)4-14(16)23)9-2-13(22)15(24-7-9)8-25-18(31)30(32)11(5-20)6-21/h2-4,7,11,32H,5-6,8H2,1H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 473.82 g/mol, XLogP of 3.08, 7 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-(1,3-difluoropropan-2-yl)-1-hydroxyurea is sourced from PubChem (CID 46230990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).