(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C20H21ClFN5O2S — CID 90406638

IUPAC(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3ccnc(Cl)c3F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H21ClFN5O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-5-3-2-4-6-14)17(11-27)24-9-15-7-8-23-20(21)19(15)22/h2-8,12-13,16-17,24H,9-11H2,1H3/t16-,17+/m1/s1
InChIKeyOZFYXQFSQDPWOS-SJORKVTESA-N
MW449.94 g/mol
LogP2.55
Rot. Bonds6

About (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406638) has the molecular formula C20H21ClFN5O2S and a molecular weight of 449.94 g/mol. Its IUPAC name is (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90406638
Molecular FormulaC20H21ClFN5O2S
Molecular Weight449.94 g/mol
Exact Mass449.11
IUPAC Name(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCc3ccnc(Cl)c3F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H21ClFN5O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-5-3-2-4-6-14)17(11-27)24-9-15-7-8-23-20(21)19(15)22/h2-8,12-13,16-17,24H,9-11H2,1H3/t16-,17+/m1/s1
InChIKeyOZFYXQFSQDPWOS-SJORKVTESA-N
XLogP2.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
(3S,4R)-4-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406782
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
CID 90405449
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406968
(3R,4S)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406542
(3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406630
(3R,4S)-N-hexyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407080
N-(2,3-dimethylpentyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653730
N-(2,3-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406946
(3R,4S)-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90405882
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-amine
CID 90405784
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405242

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406638) is (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCc3ccnc(Cl)c3F)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is OZFYXQFSQDPWOS-SJORKVTESA-N. The full InChI is InChI=1S/C20H21ClFN5O2S/c1-26-12-18(25-13-26)30(28,29)27-10-16(14-5-3-2-4-6-14)17(11-27)24-9-15-7-8-23-20(21)19(15)22/h2-8,12-13,16-17,24H,9-11H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 449.94 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).