trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine

C17H29FN4O2S — CID 124864063

IUPACtrans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C17H29FN4O2S/c1-21-15(6-7-20-21)12-22-11-13(18)8-16(22)10-19-14-4-3-5-17(9-14)25(2,23)24/h6-7,13-14,16-17,19H,3-5,8-12H2,1-2H3/t13-,14+,16-,17+/m0/s1
InChIKeyVZOZELVPEVMKKC-HDEZJCGLSA-N
MW372.51 g/mol
LogP1.28
Rot. Bonds6

About trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine

trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine (PubChem CID 124864063) has the molecular formula C17H29FN4O2S and a molecular weight of 372.51 g/mol. Its IUPAC name is trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine
PubChem CID124864063
Molecular FormulaC17H29FN4O2S
Molecular Weight372.51 g/mol
Exact Mass372.20
IUPAC Nametrans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C17H29FN4O2S/c1-21-15(6-7-20-21)12-22-11-13(18)8-16(22)10-19-14-4-3-5-17(9-14)25(2,23)24/h6-7,13-14,16-17,19H,3-5,8-12H2,1-2H3/t13-,14+,16-,17+/m0/s1
InChIKeyVZOZELVPEVMKKC-HDEZJCGLSA-N
XLogP1.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine with MolForge

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Related Compounds

1-[4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 122360340
N-[(2-methylpyrazol-3-yl)methyl]-3-methylsulfonylcyclobutan-1-amine
CID 154734066
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
CID 128974612
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylthiophene-3-carboxamide
CID 128995028
3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 128966813
6-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 128967048
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N,2-dimethylfuran-3-carboxamide
CID 128966832
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 128966835
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea
CID 128969500
N-[(4-fluorophenyl)methyl]-3-methylsulfonylcyclohexan-1-amine
CID 79003256
(2S)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 129475216
N-[(2-ethylpyrazol-3-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 154743465

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine (CID 124864063) is trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine is Cn1nccc1CN1C[C@@H](F)C[C@H]1CN[C@@H]1CCC[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine?
The InChIKey is VZOZELVPEVMKKC-HDEZJCGLSA-N. The full InChI is InChI=1S/C17H29FN4O2S/c1-21-15(6-7-20-21)12-22-11-13(18)8-16(22)10-19-14-4-3-5-17(9-14)25(2,23)24/h6-7,13-14,16-17,19H,3-5,8-12H2,1-2H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine?
trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine has a molecular weight of 372.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 124864063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).