[1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C21H21ClF2N4O2S — CID 87561260

IUPAC[1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Sc2ccc(Cl)nc2)n(-c2cccc(F)c2F)n1)NC(=O)O
InChIInChI=1S/C21H21ClF2N4O2S/c1-21(2,3)16(26-20(29)30)9-12-10-18(31-13-7-8-17(22)25-11-13)28(27-12)15-6-4-5-14(23)19(15)24/h4-8,10-11,16,26H,9H2,1-3H3,(H,29,30)
InChIKeySFRPLQTXDWWSMS-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.57
Rot. Bonds6

About [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87561260) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID87561260
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Sc2ccc(Cl)nc2)n(-c2cccc(F)c2F)n1)NC(=O)O
InChIInChI=1S/C21H21ClF2N4O2S/c1-21(2,3)16(26-20(29)30)9-12-10-18(31-13-7-8-17(22)25-11-13)28(27-12)15-6-4-5-14(23)19(15)24/h4-8,10-11,16,26H,9H2,1-3H3,(H,29,30)
InChIKeySFRPLQTXDWWSMS-UHFFFAOYSA-N
XLogP5.57
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 87561260) is [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(Sc2ccc(Cl)nc2)n(-c2cccc(F)c2F)n1)NC(=O)O.
What is the InChIKey of [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is SFRPLQTXDWWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-21(2,3)16(26-20(29)30)9-12-10-18(31-13-7-8-17(22)25-11-13)28(27-12)15-6-4-5-14(23)19(15)24/h4-8,10-11,16,26H,9H2,1-3H3,(H,29,30).
What are the key properties of [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 466.94 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(6-chloro-3-pyridinyl)sulfanyl]-1-(2,3-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87561260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).