4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile

C18H21FN4S — CID 128972276

IUPAC4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccc(C#N)cc2)cs1
InChIInChI=1S/C18H21FN4S/c1-13-22-17(12-24-13)11-23-10-16(19)6-18(23)9-21-8-15-4-2-14(7-20)3-5-15/h2-5,12,16,18,21H,6,8-11H2,1H3/t16-,18-/m0/s1
InChIKeyKMBIHVDVPCPVNB-WMZOPIPTSA-N
MW344.46 g/mol
LogP3.03
Rot. Bonds6

About 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile

4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile (PubChem CID 128972276) has the molecular formula C18H21FN4S and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile
PubChem CID128972276
Molecular FormulaC18H21FN4S
Molecular Weight344.46 g/mol
Exact Mass344.15
IUPAC Name4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccc(C#N)cc2)cs1
InChIInChI=1S/C18H21FN4S/c1-13-22-17(12-24-13)11-23-10-16(19)6-18(23)9-21-8-15-4-2-14(7-20)3-5-15/h2-5,12,16,18,21H,6,8-11H2,1H3/t16-,18-/m0/s1
InChIKeyKMBIHVDVPCPVNB-WMZOPIPTSA-N
XLogP3.03
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile (CID 128972276) is 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile is Cc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile?
The InChIKey is KMBIHVDVPCPVNB-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H21FN4S/c1-13-22-17(12-24-13)11-23-10-16(19)6-18(23)9-21-8-15-4-2-14(7-20)3-5-15/h2-5,12,16,18,21H,6,8-11H2,1H3/t16-,18-/m0/s1.
What are the key properties of 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile?
4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 344.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 128972276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).