(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C20H19F4N5O2S — CID 90405601

IUPAC(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ncccc3F)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-18(26-12-28)32(30,31)29-9-15(19-16(21)6-3-7-25-19)17(10-29)27-14-5-2-4-13(8-14)20(22,23)24/h2-8,11-12,15,17,27H,9-10H2,1H3/t15-,17-/m0/s1
InChIKeyIGWIFTQAJBFKIY-RDJZCZTQSA-N
MW469.46 g/mol
LogP3.24
Rot. Bonds5

About (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90405601) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90405601
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC Name(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ncccc3F)C2)c1
InChIInChI=1S/C20H19F4N5O2S/c1-28-11-18(26-12-28)32(30,31)29-9-15(19-16(21)6-3-7-25-19)17(10-29)27-14-5-2-4-13(8-14)20(22,23)24/h2-8,11-12,15,17,27H,9-10H2,1H3/t15-,17-/m0/s1
InChIKeyIGWIFTQAJBFKIY-RDJZCZTQSA-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 (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90405601) is (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ncccc3F)C2)c1.
What is the InChIKey of (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is IGWIFTQAJBFKIY-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c1-28-11-18(26-12-28)32(30,31)29-9-15(19-16(21)6-3-7-25-19)17(10-29)27-14-5-2-4-13(8-14)20(22,23)24/h2-8,11-12,15,17,27H,9-10H2,1H3/t15-,17-/m0/s1.
What are the key properties of (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-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 (3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).