1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

C19H19F2N3O3S — CID 162519670

IUPAC1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccc(C)nc2)c(-c2ccc(F)cc2F)c1OC
InChIInChI=1S/C19H19F2N3O3S/c1-12-4-6-15(10-23-12)28(25,26)24-11-13(9-22-2)19(27-3)18(24)16-7-5-14(20)8-17(16)21/h4-8,10-11,22H,9H2,1-3H3
InChIKeyHBTFAOVKDHXLED-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.10
Rot. Bonds6

About 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 162519670) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
PubChem CID162519670
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccc(C)nc2)c(-c2ccc(F)cc2F)c1OC
InChIInChI=1S/C19H19F2N3O3S/c1-12-4-6-15(10-23-12)28(25,26)24-11-13(9-22-2)19(27-3)18(24)16-7-5-14(20)8-17(16)21/h4-8,10-11,22H,9H2,1-3H3
InChIKeyHBTFAOVKDHXLED-UHFFFAOYSA-N
XLogP3.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine
CID 174226240
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
1-[5-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353587
1-[5-(2-fluorophenyl)-4-methoxy-1-[(2-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 162533199
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[1-(3,4-difluorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656850
5-(2,4-difluorophenyl)-4-methoxy-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 164883824
1-[1-(3-chlorophenyl)sulfonyl-4-methoxy-5-(2,4,6-trifluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 122662115
1-[5-(2,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66924833
1-[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine;dihydrochloride
CID 66925105
methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate
CID 178134422

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (CID 162519670) is 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ccc(C)nc2)c(-c2ccc(F)cc2F)c1OC.
What is the InChIKey of 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is HBTFAOVKDHXLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-12-4-6-15(10-23-12)28(25,26)24-11-13(9-22-2)19(27-3)18(24)16-7-5-14(20)8-17(16)21/h4-8,10-11,22H,9H2,1-3H3.
What are the key properties of 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?
1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 407.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-difluorophenyl)-4-methoxy-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 162519670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).