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

C24H30F3N3O — CID 175256209

IUPAC(2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)F)c(COC)cn3)cc2F)=CN1
InChIInChI=1S/C24H30F3N3O/c1-6-16-7-17(12-28-16)30-14(2)18-8-22(26)19(9-21(18)25)23-10-20(24(3,4)27)15(11-29-23)13-31-5/h8-12,14,16,28,30H,6-7,13H2,1-5H3/t14?,16-/m0/s1
InChIKeyKLIHCQRGMLIZRL-WMCAAGNKSA-N
MW433.52 g/mol
LogP5.64
Rot. Bonds8

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

(2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256209) has the molecular formula C24H30F3N3O and a molecular weight of 433.52 g/mol. Its IUPAC name is (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256209
Molecular FormulaC24H30F3N3O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name(2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
SMILESCC[C@H]1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)F)c(COC)cn3)cc2F)=CN1
InChIInChI=1S/C24H30F3N3O/c1-6-16-7-17(12-28-16)30-14(2)18-8-22(26)19(9-21(18)25)23-10-20(24(3,4)27)15(11-29-23)13-31-5/h8-12,14,16,28,30H,6-7,13H2,1-5H3/t14?,16-/m0/s1
InChIKeyKLIHCQRGMLIZRL-WMCAAGNKSA-N
XLogP5.64
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]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-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256209) is (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is CC[C@H]1CC(NC(C)c2cc(F)c(-c3cc(C(C)(C)F)c(COC)cn3)cc2F)=CN1.
What is the InChIKey of (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is KLIHCQRGMLIZRL-WMCAAGNKSA-N. The full InChI is InChI=1S/C24H30F3N3O/c1-6-16-7-17(12-28-16)30-14(2)18-8-22(26)19(9-21(18)25)23-10-20(24(3,4)27)15(11-29-23)13-31-5/h8-12,14,16,28,30H,6-7,13H2,1-5H3/t14?,16-/m0/s1.
What are the key properties of (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 433.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2,5-difluoro-4-[4-(2-fluoropropan-2-yl)-5-(methoxymethyl)-2-pyridinyl]phenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).