(E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C28H32F2N4O2 — CID 25154827

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIInChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/b4-3+/t26-/m1/s1
InChIKeyJWWBRTLPEUWQCU-OQECSOMKSA-N
MW494.59 g/mol
LogP4.33
Rot. Bonds6

About (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 25154827) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID25154827
Molecular FormulaC28H32F2N4O2
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1
InChIInChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/b4-3+/t26-/m1/s1
InChIKeyJWWBRTLPEUWQCU-OQECSOMKSA-N
XLogP4.33
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 25154827) is (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ncccc34)CC2)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JWWBRTLPEUWQCU-OQECSOMKSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c29-22-14-19(15-23(30)16-22)3-4-27(36)34-12-7-21(8-13-34)26(18-35)33-10-5-20(6-11-33)25-17-32-28-24(25)2-1-9-31-28/h1-4,9,14-17,20-21,26,35H,5-8,10-13,18H2,(H,31,32)/b4-3+/t26-/m1/s1.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 494.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[(1S)-2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25154827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).