N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

C20H19F4N5O2S — CID 90406230

IUPACN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-16(13-2-4-15(21)5-3-13)17(10-29)27-18-8-14(6-7-25-18)20(22,23)24/h2-8,11-12,16-17H,9-10H2,1H3,(H,25,27)/t16-,17+/m1/s1
InChIKeyXGRLAWUVJPITTM-SJORKVTESA-N
MW469.46 g/mol
LogP3.24
Rot. Bonds5

About N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90406230) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90406230
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-16(13-2-4-15(21)5-3-13)17(10-29)27-18-8-14(6-7-25-18)20(22,23)24/h2-8,11-12,16-17H,9-10H2,1H3,(H,25,27)/t16-,17+/m1/s1
InChIKeyXGRLAWUVJPITTM-SJORKVTESA-N
XLogP3.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90406230) is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XGRLAWUVJPITTM-SJORKVTESA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c1-28-11-19(26-12-28)32(30,31)29-9-16(13-2-4-15(21)5-3-13)17(10-29)27-18-8-14(6-7-25-18)20(22,23)24/h2-8,11-12,16-17H,9-10H2,1H3,(H,25,27)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 469.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90406230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).