N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride

C29H35FN6O4S — CID 135290943

IUPACN-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride
SMILESCOc1cc(OC)cc(N(CCCN2CCCC2CNS(=O)(=O)F)c2ccc3ncc(-c4cnn(C)c4)cc3c2)c1
InChIInChI=1S/C29H35FN6O4S/c1-34-20-23(18-32-34)22-12-21-13-24(7-8-29(21)31-17-22)36(26-14-27(39-2)16-28(15-26)40-3)11-5-10-35-9-4-6-25(35)19-33-41(30,37)38/h7-8,12-18,20,25,33H,4-6,9-11,19H2,1-3H3
InChIKeySVNYETVSPMYBRQ-UHFFFAOYSA-N
MW582.70 g/mol
LogP4.45
Rot. Bonds12

About N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride

N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride (PubChem CID 135290943) has the molecular formula C29H35FN6O4S and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride.

Molecular Properties

Compound NameN-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride
PubChem CID135290943
Molecular FormulaC29H35FN6O4S
Molecular Weight582.70 g/mol
Exact Mass582.24
IUPAC NameN-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride
SMILESCOc1cc(OC)cc(N(CCCN2CCCC2CNS(=O)(=O)F)c2ccc3ncc(-c4cnn(C)c4)cc3c2)c1
InChIInChI=1S/C29H35FN6O4S/c1-34-20-23(18-32-34)22-12-21-13-24(7-8-29(21)31-17-22)36(26-14-27(39-2)16-28(15-26)40-3)11-5-10-35-9-4-6-25(35)19-33-41(30,37)38/h7-8,12-18,20,25,33H,4-6,9-11,19H2,1-3H3
InChIKeySVNYETVSPMYBRQ-UHFFFAOYSA-N
XLogP4.45
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride?
The IUPAC name of N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride (CID 135290943) is N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride.
What is the SMILES notation for N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride?
The canonical SMILES for N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride is COc1cc(OC)cc(N(CCCN2CCCC2CNS(=O)(=O)F)c2ccc3ncc(-c4cnn(C)c4)cc3c2)c1.
What is the InChIKey of N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride?
The InChIKey is SVNYETVSPMYBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4S/c1-34-20-23(18-32-34)22-12-21-13-24(7-8-29(21)31-17-22)36(26-14-27(39-2)16-28(15-26)40-3)11-5-10-35-9-4-6-25(35)19-33-41(30,37)38/h7-8,12-18,20,25,33H,4-6,9-11,19H2,1-3H3.
What are the key properties of N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride?
N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride has a molecular weight of 582.70 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]anilino)propyl]pyrrolidin-2-yl]methyl]sulfamoyl fluoride is sourced from PubChem (CID 135290943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).