N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C23H27F4N3 — CID 175256394

IUPACN-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)F)ncc3CF)cc2F)=CN1
InChIInChI=1S/C23H27F4N3/c1-5-15-6-16(12-28-15)30-13(2)17-7-21(26)19(8-20(17)25)18-9-22(23(3,4)27)29-11-14(18)10-24/h7-9,11-13,15,28,30H,5-6,10H2,1-4H3
InChIKeyHIJIQUHNDCMODI-UHFFFAOYSA-N
MW421.48 g/mol
LogP5.96
Rot. Bonds7

About N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256394) has the molecular formula C23H27F4N3 and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound NameN-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256394
Molecular FormulaC23H27F4N3
Molecular Weight421.48 g/mol
Exact Mass421.21
IUPAC NameN-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)F)ncc3CF)cc2F)=CN1
InChIInChI=1S/C23H27F4N3/c1-5-15-6-16(12-28-15)30-13(2)17-7-21(26)19(8-20(17)25)18-9-22(23(3,4)27)29-11-14(18)10-24/h7-9,11-13,15,28,30H,5-6,10H2,1-4H3
InChIKeyHIJIQUHNDCMODI-UHFFFAOYSA-N
XLogP5.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256394) is N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CCC1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)F)ncc3CF)cc2F)=CN1.
What is the InChIKey of N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is HIJIQUHNDCMODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3/c1-5-15-6-16(12-28-15)30-13(2)17-7-21(26)19(8-20(17)25)18-9-22(23(3,4)27)29-11-14(18)10-24/h7-9,11-13,15,28,30H,5-6,10H2,1-4H3.
What are the key properties of N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
N-[1-[2,5-difluoro-4-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 421.48 g/mol, XLogP of 5.96, 7 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-[5-(fluoromethyl)-2-(2-fluoropropan-2-yl)-4-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).