1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

C15H13F2N3O3S — CID 25007648

IUPAC1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccoc2)c(-c2cccnc2F)c1F
InChIInChI=1S/C15H13F2N3O3S/c1-18-7-10-8-20(24(21,22)11-4-6-23-9-11)14(13(10)16)12-3-2-5-19-15(12)17/h2-6,8-9,18H,7H2,1H3
InChIKeyITJOTPRGERCREI-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.38
Rot. Bonds5

About 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 25007648) has the molecular formula C15H13F2N3O3S and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID25007648
Molecular FormulaC15H13F2N3O3S
Molecular Weight353.35 g/mol
Exact Mass353.06
IUPAC Name1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccoc2)c(-c2cccnc2F)c1F
InChIInChI=1S/C15H13F2N3O3S/c1-18-7-10-8-20(24(21,22)11-4-6-23-9-11)14(13(10)16)12-3-2-5-19-15(12)17/h2-6,8-9,18H,7H2,1H3
InChIKeyITJOTPRGERCREI-UHFFFAOYSA-N
XLogP2.38
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine (CID 25007648) is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ccoc2)c(-c2cccnc2F)c1F.
What is the InChIKey of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is ITJOTPRGERCREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3S/c1-18-7-10-8-20(24(21,22)11-4-6-23-9-11)14(13(10)16)12-3-2-5-19-15(12)17/h2-6,8-9,18H,7H2,1H3.
What are the key properties of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine?
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 353.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25007648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).