(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C23H34FN3 — CID 175256376

IUPAC(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2ccc(C3=CCN(C(C)(C)C)CC3)c(F)c2)=CN1
InChIInChI=1S/C23H34FN3/c1-6-19-14-20(15-25-19)26-16(2)18-7-8-21(22(24)13-18)17-9-11-27(12-10-17)23(3,4)5/h7-9,13,15-16,19,25-26H,6,10-12,14H2,1-5H3/t16?,19-/m0/s1
InChIKeyUYUMXXXPLURBFZ-CVMIBEPCSA-N
MW371.54 g/mol
LogP4.98
Rot. Bonds5

About (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256376) has the molecular formula C23H34FN3 and a molecular weight of 371.54 g/mol. Its IUPAC name is (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256376
Molecular FormulaC23H34FN3
Molecular Weight371.54 g/mol
Exact Mass371.27
IUPAC Name(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2ccc(C3=CCN(C(C)(C)C)CC3)c(F)c2)=CN1
InChIInChI=1S/C23H34FN3/c1-6-19-14-20(15-25-19)26-16(2)18-7-8-21(22(24)13-18)17-9-11-27(12-10-17)23(3,4)5/h7-9,13,15-16,19,25-26H,6,10-12,14H2,1-5H3/t16?,19-/m0/s1
InChIKeyUYUMXXXPLURBFZ-CVMIBEPCSA-N
XLogP4.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256376) is (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2ccc(C3=CCN(C(C)(C)C)CC3)c(F)c2)=CN1.
What is the InChIKey of (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is UYUMXXXPLURBFZ-CVMIBEPCSA-N. The full InChI is InChI=1S/C23H34FN3/c1-6-19-14-20(15-25-19)26-16(2)18-7-8-21(22(24)13-18)17-9-11-27(12-10-17)23(3,4)5/h7-9,13,15-16,19,25-26H,6,10-12,14H2,1-5H3/t16?,19-/m0/s1.
What are the key properties of (2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 371.54 g/mol, XLogP of 4.98, 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-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).