(E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C27H25F4NO2 — CID 147371868

IUPAC(E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1CC(F)(F)C1
InChIInChI=1S/C27H25F4NO2/c1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(32(15)14-17-12-27(30,31)13-17)25-22(28)9-16(10-23(25)29)6-7-24(33)34/h2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,33,34)/b7-6+/t15-,26+/m1/s1
InChIKeyDJGIRVAJLCBVRN-HAADSUFRSA-N
MW471.49 g/mol
LogP6.25
Rot. Bonds5

About (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 147371868) has the molecular formula C27H25F4NO2 and a molecular weight of 471.49 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID147371868
Molecular FormulaC27H25F4NO2
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name(E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1CC(F)(F)C1
InChIInChI=1S/C27H25F4NO2/c1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(32(15)14-17-12-27(30,31)13-17)25-22(28)9-16(10-23(25)29)6-7-24(33)34/h2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,33,34)/b7-6+/t15-,26+/m1/s1
InChIKeyDJGIRVAJLCBVRN-HAADSUFRSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid with MolForge

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Related Compounds

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US10087191, Example 34
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 147371868) is (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1CC(F)(F)C1.
What is the InChIKey of (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is DJGIRVAJLCBVRN-HAADSUFRSA-N. The full InChI is InChI=1S/C27H25F4NO2/c1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(32(15)14-17-12-27(30,31)13-17)25-22(28)9-16(10-23(25)29)6-7-24(33)34/h2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,33,34)/b7-6+/t15-,26+/m1/s1.
What are the key properties of (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 471.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 147371868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).