6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide

C18H27FN6O3S — CID 139998868

IUPAC6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide
SMILESC[C@@H](CNCC(=O)N1C[C@@H](F)C[C@H]1C#N)CNc1ccc(S(=O)(=O)N(C)C)cn1
InChIInChI=1S/C18H27FN6O3S/c1-13(8-21-11-18(26)25-12-14(19)6-15(25)7-20)9-22-17-5-4-16(10-23-17)29(27,28)24(2)3/h4-5,10,13-15,21H,6,8-9,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyUDEWIGDTMGSURR-KKUMJFAQSA-N
MW426.52 g/mol
LogP0.43
Rot. Bonds9

About 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide

6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 139998868) has the molecular formula C18H27FN6O3S and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID139998868
Molecular FormulaC18H27FN6O3S
Molecular Weight426.52 g/mol
Exact Mass426.18
IUPAC Name6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide
SMILESC[C@@H](CNCC(=O)N1C[C@@H](F)C[C@H]1C#N)CNc1ccc(S(=O)(=O)N(C)C)cn1
InChIInChI=1S/C18H27FN6O3S/c1-13(8-21-11-18(26)25-12-14(19)6-15(25)7-20)9-22-17-5-4-16(10-23-17)29(27,28)24(2)3/h4-5,10,13-15,21H,6,8-9,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyUDEWIGDTMGSURR-KKUMJFAQSA-N
XLogP0.43
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide (CID 139998868) is 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide is C[C@@H](CNCC(=O)N1C[C@@H](F)C[C@H]1C#N)CNc1ccc(S(=O)(=O)N(C)C)cn1.
What is the InChIKey of 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is UDEWIGDTMGSURR-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H27FN6O3S/c1-13(8-21-11-18(26)25-12-14(19)6-15(25)7-20)9-22-17-5-4-16(10-23-17)29(27,28)24(2)3/h4-5,10,13-15,21H,6,8-9,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-/m0/s1.
What are the key properties of 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide?
6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 426.52 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 139998868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).