N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide

C29H32FN3O3S — CID 144863722

IUPACN-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCc1nc(N2CCC(CNS(C)(=O)=O)C2)ccc1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1
InChIInChI=1S/C29H32FN3O3S/c1-18-25(6-8-29(32-18)33-10-9-19(16-33)15-31-37(2,34)35)20-3-7-28(30)23(11-20)17-36-24-4-5-26-21(13-24)12-22-14-27(22)26/h3-8,11,13,19,22,27,31H,9-10,12,14-17H2,1-2H3
InChIKeyHGHVJGAGLQYMPD-UHFFFAOYSA-N
MW521.66 g/mol
LogP4.81
Rot. Bonds8

About N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide

N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 144863722) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID144863722
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC NameN-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCc1nc(N2CCC(CNS(C)(=O)=O)C2)ccc1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1
InChIInChI=1S/C29H32FN3O3S/c1-18-25(6-8-29(32-18)33-10-9-19(16-33)15-31-37(2,34)35)20-3-7-28(30)23(11-20)17-36-24-4-5-26-21(13-24)12-22-14-27(22)26/h3-8,11,13,19,22,27,31H,9-10,12,14-17H2,1-2H3
InChIKeyHGHVJGAGLQYMPD-UHFFFAOYSA-N
XLogP4.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[1-[5-[3-[[(6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 166804489
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-[4-(methylsulfonylmethyl)piperidin-1-yl]-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182824
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182731
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(4-hydroxypiperidin-1-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182741
4-[[2-fluoro-5-[6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123690730
1'-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]spiro[indene-1,4'-piperidine]
CID 129222550
CID 123142701
CID 123142701
(1S,1aS,6aR)-4-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine
CID 144863764
ethyl (1S,1aS,6aR)-4-[[5-[6-[[(1R,2R,3S)-2,3-dihydroxycyclohexyl]methoxy]-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 175699034
3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine
CID 144870885
2-[4-[[5-[4-fluoro-3-[(2-methyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]cyclohexyl]propan-2-ol
CID 166804481

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide (CID 144863722) is N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide is Cc1nc(N2CCC(CNS(C)(=O)=O)C2)ccc1-c1ccc(F)c(COc2ccc3c(c2)CC2CC32)c1.
What is the InChIKey of N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is HGHVJGAGLQYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-18-25(6-8-29(32-18)33-10-9-19(16-33)15-31-37(2,34)35)20-3-7-28(30)23(11-20)17-36-24-4-5-26-21(13-24)12-22-14-27(22)26/h3-8,11,13,19,22,27,31H,9-10,12,14-17H2,1-2H3.
What are the key properties of N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 521.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-4-fluorophenyl]-6-methyl-2-pyridinyl]pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 144863722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).