N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C21H23F4N3 — CID 175374394

IUPACN-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(F)F)c3)cc2F)=CN1
InChIInChI=1S/C21H23F4N3/c1-4-14-8-15(11-27-14)28-12(2)16-9-19(23)17(10-18(16)22)13-5-6-26-20(7-13)21(3,24)25/h5-7,9-12,14,27-28H,4,8H2,1-3H3
InChIKeyOTVZCFXJNRIMCY-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.40
Rot. Bonds6

About N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175374394) has the molecular formula C21H23F4N3 and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound NameN-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175374394
Molecular FormulaC21H23F4N3
Molecular Weight393.43 g/mol
Exact Mass393.18
IUPAC NameN-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(F)F)c3)cc2F)=CN1
InChIInChI=1S/C21H23F4N3/c1-4-14-8-15(11-27-14)28-12(2)16-9-19(23)17(10-18(16)22)13-5-6-26-20(7-13)21(3,24)25/h5-7,9-12,14,27-28H,4,8H2,1-3H3
InChIKeyOTVZCFXJNRIMCY-UHFFFAOYSA-N
XLogP5.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175374394) is N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CCC1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(F)F)c3)cc2F)=CN1.
What is the InChIKey of N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is OTVZCFXJNRIMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3/c1-4-14-8-15(11-27-14)28-12(2)16-9-19(23)17(10-18(16)22)13-5-6-26-20(7-13)21(3,24)25/h5-7,9-12,14,27-28H,4,8H2,1-3H3.
What are the key properties of N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 393.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(1,1-difluoroethyl)-4-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175374394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).