(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine

C21H22ClFN4O2S2 — CID 159582349

IUPAC(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
SMILESCN(c1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl)[C@H]1CCN(Cc2ccccn2)C1
InChIInChI=1S/C21H22ClFN4O2S2/c1-26(17-5-7-27(11-17)10-15-4-2-3-6-24-15)20-9-19(23)21(8-18(20)22)31(28,29)13-16-12-30-14-25-16/h2-4,6,8-9,12,14,17H,5,7,10-11,13H2,1H3/t17-/m0/s1
InChIKeyMJEIVAYINURAGP-KRWDZBQOSA-N
MW481.02 g/mol
LogP4.02
Rot. Bonds7

About (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine

(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine (PubChem CID 159582349) has the molecular formula C21H22ClFN4O2S2 and a molecular weight of 481.02 g/mol. Its IUPAC name is (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
PubChem CID159582349
Molecular FormulaC21H22ClFN4O2S2
Molecular Weight481.02 g/mol
Exact Mass480.09
IUPAC Name(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
SMILESCN(c1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl)[C@H]1CCN(Cc2ccccn2)C1
InChIInChI=1S/C21H22ClFN4O2S2/c1-26(17-5-7-27(11-17)10-15-4-2-3-6-24-15)20-9-19(23)21(8-18(20)22)31(28,29)13-16-12-30-14-25-16/h2-4,6,8-9,12,14,17H,5,7,10-11,13H2,1H3/t17-/m0/s1
InChIKeyMJEIVAYINURAGP-KRWDZBQOSA-N
XLogP4.02
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N,2-dimethylpyrrolidin-3-amine
CID 158660013
5-chloro-2-fluoro-4-[methyl-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 172777967
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413660
(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 153242737
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46556545
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
N-methyl-2-morpholin-4-yl-N-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 172902619
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 46644063
(3R,4S)-1-benzyl-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
CID 96560100
5-chloro-3-methylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]pyridine
CID 92603087
4-[[(3S,4S)-4-[(2-fluorophenyl)methyl]-3-methoxypiperidin-1-yl]methyl]-1,3-thiazole
CID 155992892

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine (CID 159582349) is (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine is CN(c1cc(F)c(S(=O)(=O)Cc2cscn2)cc1Cl)[C@H]1CCN(Cc2ccccn2)C1.
What is the InChIKey of (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
The InChIKey is MJEIVAYINURAGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S2/c1-26(17-5-7-27(11-17)10-15-4-2-3-6-24-15)20-9-19(23)21(8-18(20)22)31(28,29)13-16-12-30-14-25-16/h2-4,6,8-9,12,14,17H,5,7,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine?
(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine has a molecular weight of 481.02 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 159582349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).