1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

C22H24FN3O4S — CID 163209671

IUPAC1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc(OCC3CC3)cc2F)c1OC
InChIInChI=1S/C22H24FN3O4S/c1-24-11-16-13-26(31(27,28)18-4-3-9-25-12-18)21(22(16)29-2)19-8-7-17(10-20(19)23)30-14-15-5-6-15/h3-4,7-10,12-13,15,24H,5-6,11,14H2,1-2H3
InChIKeyVPSQNTJVXOGEIO-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.44
Rot. Bonds9

About 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 163209671) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID163209671
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc(OCC3CC3)cc2F)c1OC
InChIInChI=1S/C22H24FN3O4S/c1-24-11-16-13-26(31(27,28)18-4-3-9-25-12-18)21(22(16)29-2)19-8-7-17(10-20(19)23)30-14-15-5-6-15/h3-4,7-10,12-13,15,24H,5-6,11,14H2,1-2H3
InChIKeyVPSQNTJVXOGEIO-UHFFFAOYSA-N
XLogP3.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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US10335401, No. I-23
CID 139313439
US11365192, Example 23-6
CID 165112535

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 163209671) is 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc(OCC3CC3)cc2F)c1OC.
What is the InChIKey of 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is VPSQNTJVXOGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-24-11-16-13-26(31(27,28)18-4-3-9-25-12-18)21(22(16)29-2)19-8-7-17(10-20(19)23)30-14-15-5-6-15/h3-4,7-10,12-13,15,24H,5-6,11,14H2,1-2H3.
What are the key properties of 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 445.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-4-methoxy-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 163209671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).