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

C23H29F2N3 — CID 175256229

IUPAC(2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)C)ccn3)cc2F)=CN1
InChIInChI=1S/C23H29F2N3/c1-6-16-10-17(13-27-16)28-14(2)18-11-21(25)19(12-20(18)24)22-9-15(7-8-26-22)23(3,4)5/h7-9,11-14,16,27-28H,6,10H2,1-5H3/t14?,16-/m0/s1
InChIKeyMMJWATLENHXJGX-WMCAAGNKSA-N
MW385.50 g/mol
LogP5.59
Rot. Bonds5

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

(2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256229) has the molecular formula C23H29F2N3 and a molecular weight of 385.50 g/mol. Its IUPAC name is (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256229
Molecular FormulaC23H29F2N3
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)C)ccn3)cc2F)=CN1
InChIInChI=1S/C23H29F2N3/c1-6-16-10-17(13-27-16)28-14(2)18-11-21(25)19(12-20(18)24)22-9-15(7-8-26-22)23(3,4)5/h7-9,11-14,16,27-28H,6,10H2,1-5H3/t14?,16-/m0/s1
InChIKeyMMJWATLENHXJGX-WMCAAGNKSA-N
XLogP5.59
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256229) is (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)C)ccn3)cc2F)=CN1.
What is the InChIKey of (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is MMJWATLENHXJGX-WMCAAGNKSA-N. The full InChI is InChI=1S/C23H29F2N3/c1-6-16-10-17(13-27-16)28-14(2)18-11-21(25)19(12-20(18)24)22-9-15(7-8-26-22)23(3,4)5/h7-9,11-14,16,27-28H,6,10H2,1-5H3/t14?,16-/m0/s1.
What are the key properties of (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 385.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[4-(4-tert-butyl-2-pyridinyl)-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).