(3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C20H19ClF2N4O2S — CID 90405312

IUPAC(3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(F)c(F)c(Cl)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H19ClF2N4O2S/c1-26-11-19(24-12-26)30(28,29)27-9-15(13-5-3-2-4-6-13)18(10-27)25-14-7-16(21)20(23)17(22)8-14/h2-8,11-12,15,18,25H,9-10H2,1H3/t15-,18+/m0/s1
InChIKeyIJCPWQOPVFEHEW-MAUKXSAKSA-N
MW452.91 g/mol
LogP3.62
Rot. Bonds5

About (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405312) has the molecular formula C20H19ClF2N4O2S and a molecular weight of 452.91 g/mol. Its IUPAC name is (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405312
Molecular FormulaC20H19ClF2N4O2S
Molecular Weight452.91 g/mol
Exact Mass452.09
IUPAC Name(3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(F)c(F)c(Cl)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H19ClF2N4O2S/c1-26-11-19(24-12-26)30(28,29)27-9-15(13-5-3-2-4-6-13)18(10-27)25-14-7-16(21)20(23)17(22)8-14/h2-8,11-12,15,18,25H,9-10H2,1H3/t15-,18+/m0/s1
InChIKeyIJCPWQOPVFEHEW-MAUKXSAKSA-N
XLogP3.62
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
1-(5-Chloro-2-methylphenyl)-4-(1H-imidazole-4-sulfonyl)piperazine
CID 5307520
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405312) is (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(F)c(F)c(Cl)c3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is IJCPWQOPVFEHEW-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S/c1-26-11-19(24-12-26)30(28,29)27-9-15(13-5-3-2-4-6-13)18(10-27)25-14-7-16(21)20(23)17(22)8-14/h2-8,11-12,15,18,25H,9-10H2,1H3/t15-,18+/m0/s1.
What are the key properties of (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 452.91 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-chloro-4,5-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).