(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine

C22H22F3N3O2S2 — CID 153242737

IUPAC(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine
SMILESCc1c(N[C@H]2CCN(Cc3cccc(F)c3)C2)cc(F)c(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C22H22F3N3O2S2/c1-14-20(27-17-5-6-28(10-17)9-15-3-2-4-16(23)7-15)8-19(24)22(21(14)25)32(29,30)12-18-11-31-13-26-18/h2-4,7-8,11,13,17,27H,5-6,9-10,12H2,1H3/t17-/m0/s1
InChIKeyWRTNIJYVRSJXIM-KRWDZBQOSA-N
MW481.57 g/mol
LogP4.53
Rot. Bonds7

About (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine

(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine (PubChem CID 153242737) has the molecular formula C22H22F3N3O2S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine
PubChem CID153242737
Molecular FormulaC22H22F3N3O2S2
Molecular Weight481.57 g/mol
Exact Mass481.11
IUPAC Name(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine
SMILESCc1c(N[C@H]2CCN(Cc3cccc(F)c3)C2)cc(F)c(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C22H22F3N3O2S2/c1-14-20(27-17-5-6-28(10-17)9-15-3-2-4-16(23)7-15)8-19(24)22(21(14)25)32(29,30)12-18-11-31-13-26-18/h2-4,7-8,11,13,17,27H,5-6,9-10,12H2,1H3/t17-/m0/s1
InChIKeyWRTNIJYVRSJXIM-KRWDZBQOSA-N
XLogP4.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-1-[(3-fluorophenyl)methyl]piperidin-4-amine
CID 3665412
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
(3S)-N-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-amine
CID 159582349
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146421693
1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine
CID 175093120
1-[[1-[(3-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-3-methylurea
CID 86859369
(3S)-1-[(3-fluorophenyl)methyl]-N-propylpiperidine-3-carboxamide
CID 95138806
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
2-(3-fluorophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 60697544

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine (CID 153242737) is (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine is Cc1c(N[C@H]2CCN(Cc3cccc(F)c3)C2)cc(F)c(S(=O)(=O)Cc2cscn2)c1F.
What is the InChIKey of (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is WRTNIJYVRSJXIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22F3N3O2S2/c1-14-20(27-17-5-6-28(10-17)9-15-3-2-4-16(23)7-15)8-19(24)22(21(14)25)32(29,30)12-18-11-31-13-26-18/h2-4,7-8,11,13,17,27H,5-6,9-10,12H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine?
(3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 481.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3,5-difluoro-2-methyl-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 153242737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).