(2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

C23H28ClF2N3O — CID 175256296

IUPAC(2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-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(OC(C)(C)C)c(Cl)cn3)cc2F)=CN1
InChIInChI=1S/C23H28ClF2N3O/c1-6-14-7-15(11-27-14)29-13(2)16-8-20(26)17(9-19(16)25)21-10-22(18(24)12-28-21)30-23(3,4)5/h8-14,27,29H,6-7H2,1-5H3/t13?,14-/m0/s1
InChIKeyJUFKQQSJGRQHAG-KZUDCZAMSA-N
MW435.95 g/mol
LogP6.12
Rot. Bonds6

About (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine

(2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256296) has the molecular formula C23H28ClF2N3O and a molecular weight of 435.95 g/mol. Its IUPAC name is (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256296
Molecular FormulaC23H28ClF2N3O
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name(2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-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(OC(C)(C)C)c(Cl)cn3)cc2F)=CN1
InChIInChI=1S/C23H28ClF2N3O/c1-6-14-7-15(11-27-14)29-13(2)16-8-20(26)17(9-19(16)25)21-10-22(18(24)12-28-21)30-23(3,4)5/h8-14,27,29H,6-7H2,1-5H3/t13?,14-/m0/s1
InChIKeyJUFKQQSJGRQHAG-KZUDCZAMSA-N
XLogP6.12
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]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-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine (CID 175256296) is (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-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-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-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(OC(C)(C)C)c(Cl)cn3)cc2F)=CN1.
What is the InChIKey of (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is JUFKQQSJGRQHAG-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H28ClF2N3O/c1-6-14-7-15(11-27-14)29-13(2)16-8-20(26)17(9-19(16)25)21-10-22(18(24)12-28-21)30-23(3,4)5/h8-14,27,29H,6-7H2,1-5H3/t13?,14-/m0/s1.
What are the key properties of (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 435.95 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[4-[5-chloro-4-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-2,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).