(E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid

C30H30F3N3O3 — CID 134447208

IUPAC(E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid
SMILESCCn1cc(-c2ccc3oc4c(c3c2)C[C@H](C)N(CC(C)(C)F)C4c2c(F)cc(/C=C/C(=O)O)cc2F)cn1
InChIInChI=1S/C30H30F3N3O3/c1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b9-6+/t17-,28?/m0/s1
InChIKeyYSVIKKDLEGRPHK-BJGQQXPQSA-N
MW537.58 g/mol
LogP6.78
Rot. Bonds7

About (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid (PubChem CID 134447208) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid
PubChem CID134447208
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name(E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid
SMILESCCn1cc(-c2ccc3oc4c(c3c2)C[C@H](C)N(CC(C)(C)F)C4c2c(F)cc(/C=C/C(=O)O)cc2F)cn1
InChIInChI=1S/C30H30F3N3O3/c1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b9-6+/t17-,28?/m0/s1
InChIKeyYSVIKKDLEGRPHK-BJGQQXPQSA-N
XLogP6.78
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid (CID 134447208) is (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid is CCn1cc(-c2ccc3oc4c(c3c2)C[C@H](C)N(CC(C)(C)F)C4c2c(F)cc(/C=C/C(=O)O)cc2F)cn1.
What is the InChIKey of (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid?
The InChIKey is YSVIKKDLEGRPHK-BJGQQXPQSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b9-6+/t17-,28?/m0/s1.
What are the key properties of (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid has a molecular weight of 537.58 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3S)-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-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 134447208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).