3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile

C15H13ClF2N4S — CID 71884722

IUPAC3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H13ClF2N4S/c16-14-11(6-19)15(23-21-14)20-7-9-3-4-22(8-9)10-1-2-12(17)13(18)5-10/h1-2,5,9,20H,3-4,7-8H2
InChIKeyCRFCCDQOMPWFNB-UHFFFAOYSA-N
MW354.81 g/mol
LogP3.88
Rot. Bonds4

About 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 71884722) has the molecular formula C15H13ClF2N4S and a molecular weight of 354.81 g/mol. Its IUPAC name is 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID71884722
Molecular FormulaC15H13ClF2N4S
Molecular Weight354.81 g/mol
Exact Mass354.05
IUPAC Name3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H13ClF2N4S/c16-14-11(6-19)15(23-21-14)20-7-9-3-4-22(8-9)10-1-2-12(17)13(18)5-10/h1-2,5,9,20H,3-4,7-8H2
InChIKeyCRFCCDQOMPWFNB-UHFFFAOYSA-N
XLogP3.88
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-1,2-thiazole-4-carbonitrile
CID 133438925
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 52508272
2-cyclopropyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 133299085
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 97002523
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
(3S)-1-[4-[[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]methyl]phenyl]piperidine-3-carboxamide
CID 94526893
2-chloro-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 86849108
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
CID 97158257
2-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
CID 125142211
ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate
CID 71884720
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile (CID 71884722) is 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is CRFCCDQOMPWFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4S/c16-14-11(6-19)15(23-21-14)20-7-9-3-4-22(8-9)10-1-2-12(17)13(18)5-10/h1-2,5,9,20H,3-4,7-8H2.
What are the key properties of 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 354.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 71884722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).