(E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid

C31H34F3N3O3 — CID 135134199

IUPAC(E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESCCn1cc(-c2ccc3oc4c(c3c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]4[C@@]2(C)C(F)=CC(/C=C/C(=O)O)=CC2F)cn1
InChIInChI=1S/C31H34F3N3O3/c1-6-36-16-21(15-35-36)20-8-9-24-22(14-20)23-11-18(2)37(17-30(3,4)34)29(28(23)40-24)31(5)25(32)12-19(13-26(31)33)7-10-27(38)39/h7-10,12-16,18,25,29H,6,11,17H2,1-5H3,(H,38,39)/b10-7+/t18-,25?,29+,31-/m1/s1
InChIKeyOTNDMLRKIJHVKW-UCGLBBCESA-N
MW553.63 g/mol
LogP7.13
Rot. Bonds7

About (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid

(E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid (PubChem CID 135134199) has the molecular formula C31H34F3N3O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid
PubChem CID135134199
Molecular FormulaC31H34F3N3O3
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name(E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESCCn1cc(-c2ccc3oc4c(c3c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]4[C@@]2(C)C(F)=CC(/C=C/C(=O)O)=CC2F)cn1
InChIInChI=1S/C31H34F3N3O3/c1-6-36-16-21(15-35-36)20-8-9-24-22(14-20)23-11-18(2)37(17-30(3,4)34)29(28(23)40-24)31(5)25(32)12-19(13-26(31)33)7-10-27(38)39/h7-10,12-16,18,25,29H,6,11,17H2,1-5H3,(H,38,39)/b10-7+/t18-,25?,29+,31-/m1/s1
InChIKeyOTNDMLRKIJHVKW-UCGLBBCESA-N
XLogP7.13
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid (CID 135134199) is (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid is CCn1cc(-c2ccc3oc4c(c3c2)C[C@@H](C)N(CC(C)(C)F)[C@@H]4[C@@]2(C)C(F)=CC(/C=C/C(=O)O)=CC2F)cn1.
What is the InChIKey of (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The InChIKey is OTNDMLRKIJHVKW-UCGLBBCESA-N. The full InChI is InChI=1S/C31H34F3N3O3/c1-6-36-16-21(15-35-36)20-8-9-24-22(14-20)23-11-18(2)37(17-30(3,4)34)29(28(23)40-24)31(5)25(32)12-19(13-26(31)33)7-10-27(38)39/h7-10,12-16,18,25,29H,6,11,17H2,1-5H3,(H,38,39)/b10-7+/t18-,25?,29+,31-/m1/s1.
What are the key properties of (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
(E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid has a molecular weight of 553.63 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4R)-4-[(1R,3R)-6-(1-ethylpyrazol-4-yl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]-3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 135134199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).