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

C29H28F3N3O3 — CID 134610787

IUPAC(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1Cc2c(oc3ccc(-c4cnn(C)c4)cc23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H28F3N3O3/c1-16-9-21-20-12-18(19-13-33-34(4)14-19)6-7-24(20)38-28(21)27(35(16)15-29(2,3)32)26-22(30)10-17(11-23(26)31)5-8-25(36)37/h5-8,10-14,16,27H,9,15H2,1-4H3,(H,36,37)/b8-5+/t16-,27-/m0/s1
InChIKeyHNPRXEJIWLGQOW-NXGPGUFTSA-N
MW523.56 g/mol
LogP6.29
Rot. Bonds6

About (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 134610787) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid
PubChem CID134610787
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name(E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@H]1Cc2c(oc3ccc(-c4cnn(C)c4)cc23)[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C29H28F3N3O3/c1-16-9-21-20-12-18(19-13-33-34(4)14-19)6-7-24(20)38-28(21)27(35(16)15-29(2,3)32)26-22(30)10-17(11-23(26)31)5-8-25(36)37/h5-8,10-14,16,27H,9,15H2,1-4H3,(H,36,37)/b8-5+/t16-,27-/m0/s1
InChIKeyHNPRXEJIWLGQOW-NXGPGUFTSA-N
XLogP6.29
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 134610787) is (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-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(-c4cnn(C)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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is HNPRXEJIWLGQOW-NXGPGUFTSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-16-9-21-20-12-18(19-13-33-34(4)14-19)6-7-24(20)38-28(21)27(35(16)15-29(2,3)32)26-22(30)10-17(11-23(26)31)5-8-25(36)37/h5-8,10-14,16,27H,9,15H2,1-4H3,(H,36,37)/b8-5+/t16-,27-/m0/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1S,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 523.56 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134610787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).