[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C16H20FN3O2 — CID 67396535

IUPAC[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1c[nH]c(-c2cccnc2F)c1)NC(=O)O
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)13(20-15(21)22)8-10-7-12(19-9-10)11-5-4-6-18-14(11)17/h4-7,9,13,19-20H,8H2,1-3H3,(H,21,22)
InChIKeyWSRAETSTWZYYJN-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.44
Rot. Bonds4

About [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67396535) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID67396535
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1c[nH]c(-c2cccnc2F)c1)NC(=O)O
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)13(20-15(21)22)8-10-7-12(19-9-10)11-5-4-6-18-14(11)17/h4-7,9,13,19-20H,8H2,1-3H3,(H,21,22)
InChIKeyWSRAETSTWZYYJN-UHFFFAOYSA-N
XLogP3.44
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 67396535) is [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1c[nH]c(-c2cccnc2F)c1)NC(=O)O.
What is the InChIKey of [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is WSRAETSTWZYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)13(20-15(21)22)8-10-7-12(19-9-10)11-5-4-6-18-14(11)17/h4-7,9,13,19-20H,8H2,1-3H3,(H,21,22).
What are the key properties of [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 305.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67396535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).