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

C16H13ClF2N4O2S — CID 67177185

IUPAC1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cncc(Cl)c2)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H13ClF2N4O2S/c1-20-6-10-9-23(26(24,25)12-5-11(17)7-21-8-12)15(14(10)18)13-3-2-4-22-16(13)19/h2-5,7-9,20H,6H2,1H3
InChIKeyIMQLZXNLBXMGNV-UHFFFAOYSA-N
MW398.82 g/mol
LogP2.83
Rot. Bonds5

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

1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67177185) has the molecular formula C16H13ClF2N4O2S and a molecular weight of 398.82 g/mol. Its IUPAC name is 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID67177185
Molecular FormulaC16H13ClF2N4O2S
Molecular Weight398.82 g/mol
Exact Mass398.04
IUPAC Name1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cncc(Cl)c2)c(-c2cccnc2F)c1F
InChIInChI=1S/C16H13ClF2N4O2S/c1-20-6-10-9-23(26(24,25)12-5-11(17)7-21-8-12)15(14(10)18)13-3-2-4-22-16(13)19/h2-5,7-9,20H,6H2,1H3
InChIKeyIMQLZXNLBXMGNV-UHFFFAOYSA-N
XLogP2.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 52.83
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-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (CID 67177185) is 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cncc(Cl)c2)c(-c2cccnc2F)c1F.
What is the InChIKey of 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is IMQLZXNLBXMGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O2S/c1-20-6-10-9-23(26(24,25)12-5-11(17)7-21-8-12)15(14(10)18)13-3-2-4-22-16(13)19/h2-5,7-9,20H,6H2,1H3.
What are the key properties of 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 398.82 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67177185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).