4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde

C23H21FN2O4S — CID 178134459

IUPAC4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc(OCC3CC3)cc2F)c1C1CC1
InChIInChI=1S/C23H21FN2O4S/c24-21-10-18(30-14-15-3-4-15)7-8-20(21)23-22(16-5-6-16)17(13-27)12-26(23)31(28,29)19-2-1-9-25-11-19/h1-2,7-13,15-16H,3-6,14H2
InChIKeyLGHCHYQUSDIPEP-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.40
Rot. Bonds8

About 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde

4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde (PubChem CID 178134459) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
PubChem CID178134459
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
SMILESO=Cc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc(OCC3CC3)cc2F)c1C1CC1
InChIInChI=1S/C23H21FN2O4S/c24-21-10-18(30-14-15-3-4-15)7-8-20(21)23-22(16-5-6-16)17(13-27)12-26(23)31(28,29)19-2-1-9-25-11-19/h1-2,7-13,15-16H,3-6,14H2
InChIKeyLGHCHYQUSDIPEP-UHFFFAOYSA-N
XLogP4.40
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-difluorophenyl)-4-methoxy-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 164883824
4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carbaldehyde
CID 178134450
[4-cyclopropyl-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanol
CID 178134549
methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate
CID 178134422
5-(cyclopropylmethoxy)-2-(6-methyl-3-pyridinyl)benzaldehyde
CID 172651486
3-formyl-1-pyridin-3-ylsulfonylindole-6-carboxylic acid
CID 134346877
2-bromo-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde;5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 161441428
2-bromo-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde
CID 175088530
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110411687
5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrole-3-carbonitrile
CID 141403376
tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 171614478
1-[4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 178134547

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde (CID 178134459) is 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde is O=Cc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc(OCC3CC3)cc2F)c1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
The InChIKey is LGHCHYQUSDIPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c24-21-10-18(30-14-15-3-4-15)7-8-20(21)23-22(16-5-6-16)17(13-27)12-26(23)31(28,29)19-2-1-9-25-11-19/h1-2,7-13,15-16H,3-6,14H2.
What are the key properties of 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde?
4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde has a molecular weight of 440.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-pyridin-3-ylsulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 178134459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).