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

C23H29F2N3 — CID 175256252

IUPACN-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(C)C)c3)c(F)c2)=CN1
InChIInChI=1S/C23H29F2N3/c1-6-17-12-18(13-27-17)28-14(2)16-9-19(24)22(20(25)10-16)15-7-8-26-21(11-15)23(3,4)5/h7-11,13-14,17,27-28H,6,12H2,1-5H3
InChIKeyUMRXPEGKBPYWTP-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.59
Rot. Bonds5

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

N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256252) has the molecular formula C23H29F2N3 and a molecular weight of 385.50 g/mol. Its IUPAC name is N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound NameN-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256252
Molecular FormulaC23H29F2N3
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC NameN-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCCC1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(C)C)c3)c(F)c2)=CN1
InChIInChI=1S/C23H29F2N3/c1-6-17-12-18(13-27-17)28-14(2)16-9-19(24)22(20(25)10-16)15-7-8-26-21(11-15)23(3,4)5/h7-11,13-14,17,27-28H,6,12H2,1-5H3
InChIKeyUMRXPEGKBPYWTP-UHFFFAOYSA-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 N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256252) is N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CCC1CC(NC(C)c2cc(F)c(-c3ccnc(C(C)(C)C)c3)c(F)c2)=CN1.
What is the InChIKey of N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is UMRXPEGKBPYWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3/c1-6-17-12-18(13-27-17)28-14(2)16-9-19(24)22(20(25)10-16)15-7-8-26-21(11-15)23(3,4)5/h7-11,13-14,17,27-28H,6,12H2,1-5H3.
What are the key properties of N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-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 N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).