N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C20H19F6N3 — CID 175256490

IUPACN-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3cc(C(F)(F)F)cc(F)n3)cc2F)=CN1
InChIInChI=1S/C20H19F6N3/c1-3-12-6-13(9-27-12)28-10(2)14-7-17(22)15(8-16(14)21)18-4-11(20(24,25)26)5-19(23)29-18/h4-5,7-10,12,27-28H,3,6H2,1-2H3
InChIKeySUZXRQYWTLMIFS-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.45
Rot. Bonds5

About N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256490) has the molecular formula C20H19F6N3 and a molecular weight of 415.38 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound NameN-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256490
Molecular FormulaC20H19F6N3
Molecular Weight415.38 g/mol
Exact Mass415.15
IUPAC NameN-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3cc(C(F)(F)F)cc(F)n3)cc2F)=CN1
InChIInChI=1S/C20H19F6N3/c1-3-12-6-13(9-27-12)28-10(2)14-7-17(22)15(8-16(14)21)18-4-11(20(24,25)26)5-19(23)29-18/h4-5,7-10,12,27-28H,3,6H2,1-2H3
InChIKeySUZXRQYWTLMIFS-UHFFFAOYSA-N
XLogP5.45
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256490) is N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CCC1CC(NC(C)c2cc(F)c(-c3cc(C(F)(F)F)cc(F)n3)cc2F)=CN1.
What is the InChIKey of N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is SUZXRQYWTLMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3/c1-3-12-6-13(9-27-12)28-10(2)14-7-17(22)15(8-16(14)21)18-4-11(20(24,25)26)5-19(23)29-18/h4-5,7-10,12,27-28H,3,6H2,1-2H3.
What are the key properties of N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 415.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-difluoro-4-[6-fluoro-4-(trifluoromethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).