(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid

C28H26F3N3O3 — CID 134610795

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1Cc2c(oc3ccc(-c4cn[nH]c4)cc23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C28H26F3N3O3/c1-15-8-20-19-11-17(18-12-32-33-13-18)5-6-23(19)37-27(20)26(34(15)14-28(2,3)31)25-21(29)9-16(10-22(25)30)4-7-24(35)36/h4-7,9-13,15,26H,8,14H2,1-3H3,(H,32,33)(H,35,36)/b7-4+/t15-,26-/m0/s1
InChIKeyRSBUGNXBNYFBPK-DLPHXMBOSA-N
MW509.53 g/mol
LogP6.28
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 134610795) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid
PubChem CID134610795
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1Cc2c(oc3ccc(-c4cn[nH]c4)cc23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C28H26F3N3O3/c1-15-8-20-19-11-17(18-12-32-33-13-18)5-6-23(19)37-27(20)26(34(15)14-28(2,3)31)25-21(29)9-16(10-22(25)30)4-7-24(35)36/h4-7,9-13,15,26H,8,14H2,1-3H3,(H,32,33)(H,35,36)/b7-4+/t15-,26-/m0/s1
InChIKeyRSBUGNXBNYFBPK-DLPHXMBOSA-N
XLogP6.28
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 134610795) is (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid is C[C@H]1Cc2c(oc3ccc(-c4cn[nH]c4)cc23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is RSBUGNXBNYFBPK-DLPHXMBOSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-15-8-20-19-11-17(18-12-32-33-13-18)5-6-23(19)37-27(20)26(34(15)14-28(2,3)31)25-21(29)9-16(10-22(25)30)4-7-24(35)36/h4-7,9-13,15,26H,8,14H2,1-3H3,(H,32,33)(H,35,36)/b7-4+/t15-,26-/m0/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 509.53 g/mol, XLogP of 6.28, 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-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134610795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).