(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

C20H21F4N3 — CID 175256233

IUPAC(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)=CN1
InChIInChI=1S/C20H21F4N3/c1-3-15-10-16(11-26-15)27-12(2)13-4-5-17(18(21)8-13)14-6-7-25-19(9-14)20(22,23)24/h4-9,11-12,15,26-27H,3,10H2,1-2H3/t12?,15-/m0/s1
InChIKeyZFWZCTCEMXXFMS-CVRLYYSRSA-N
MW379.40 g/mol
LogP5.17
Rot. Bonds5

About (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256233) has the molecular formula C20H21F4N3 and a molecular weight of 379.40 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256233
Molecular FormulaC20H21F4N3
Molecular Weight379.40 g/mol
Exact Mass379.17
IUPAC Name(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)=CN1
InChIInChI=1S/C20H21F4N3/c1-3-15-10-16(11-26-15)27-12(2)13-4-5-17(18(21)8-13)14-6-7-25-19(9-14)20(22,23)24/h4-9,11-12,15,26-27H,3,10H2,1-2H3/t12?,15-/m0/s1
InChIKeyZFWZCTCEMXXFMS-CVRLYYSRSA-N
XLogP5.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (CID 175256233) is (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)=CN1.
What is the InChIKey of (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is ZFWZCTCEMXXFMS-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H21F4N3/c1-3-15-10-16(11-26-15)27-12(2)13-4-5-17(18(21)8-13)14-6-7-25-19(9-14)20(22,23)24/h4-9,11-12,15,26-27H,3,10H2,1-2H3/t12?,15-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 379.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).