but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

C20H18ClFN4O6S — CID 173069166

IUPACbut-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)c1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-8-11-10-22(25(23,24)12-4-2-6-20-9-12)15(14(11)18)13-5-3-7-21-16(13)17;5-3(6)1-2-4(7)8/h2-7,9-10,19H,8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDQZFSSCCPDCXAL-UHFFFAOYSA-N
MW496.90 g/mol
LogP2.41
Rot. Bonds7

About but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 173069166) has the molecular formula C20H18ClFN4O6S and a molecular weight of 496.90 g/mol. Its IUPAC name is but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID173069166
Molecular FormulaC20H18ClFN4O6S
Molecular Weight496.90 g/mol
Exact Mass496.06
IUPAC Namebut-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)c1F.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-8-11-10-22(25(23,24)12-4-2-6-20-9-12)15(14(11)18)13-5-3-7-21-16(13)17;5-3(6)1-2-4(7)8/h2-7,9-10,19H,8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDQZFSSCCPDCXAL-UHFFFAOYSA-N
XLogP2.41
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 173069166) is but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)c1F.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is DQZFSSCCPDCXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-8-11-10-22(25(23,24)12-4-2-6-20-9-12)15(14(11)18)13-5-3-7-21-16(13)17;5-3(6)1-2-4(7)8/h2-7,9-10,19H,8H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 496.90 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 173069166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).