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

C28H29F2NO2 — CID 147412823

IUPAC(E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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)N1CC1CCCC1
InChIInChI=1S/C28H29F2NO2/c1-17-12-22-21-9-5-4-8-20(21)15-23(22)28(31(17)16-18-6-2-3-7-18)27-24(29)13-19(14-25(27)30)10-11-26(32)33/h4-5,8-11,13-14,17-18,28H,2-3,6-7,12,15-16H2,1H3,(H,32,33)/b11-10+/t17-,28+/m1/s1
InChIKeyDQXYQWHVOUCFPY-DVDYYBFISA-N
MW449.54 g/mol
LogP6.40
Rot. Bonds5

About (E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 147412823) has the molecular formula C28H29F2NO2 and a molecular weight of 449.54 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID147412823
Molecular FormulaC28H29F2NO2
Molecular Weight449.54 g/mol
Exact Mass449.22
IUPAC Name(E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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)N1CC1CCCC1
InChIInChI=1S/C28H29F2NO2/c1-17-12-22-21-9-5-4-8-20(21)15-23(22)28(31(17)16-18-6-2-3-7-18)27-24(29)13-19(14-25(27)30)10-11-26(32)33/h4-5,8-11,13-14,17-18,28H,2-3,6-7,12,15-16H2,1H3,(H,32,33)/b11-10+/t17-,28+/m1/s1
InChIKeyDQXYQWHVOUCFPY-DVDYYBFISA-N
XLogP6.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.54
LogP ≤ 56.40
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-(cyclopentylmethyl)-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

(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
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US10087191, Example 59
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US10087191, Example 34
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(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
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6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-methyl-, maleate
CID 6444935
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-ethyl-, maleate
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(E)-3-[4-[7-ethenyl-2-(2-fluoro-2-methylpropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 163673057
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(2Z)-2-[(2S)-2-(4-methylphenyl)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-ylidene]acetic acid
CID 70924552
(2E)-2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetic acid
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CID 87447286

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 147412823) is (E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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)N1CC1CCCC1.
What is the InChIKey of (E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is DQXYQWHVOUCFPY-DVDYYBFISA-N. The full InChI is InChI=1S/C28H29F2NO2/c1-17-12-22-21-9-5-4-8-20(21)15-23(22)28(31(17)16-18-6-2-3-7-18)27-24(29)13-19(14-25(27)30)10-11-26(32)33/h4-5,8-11,13-14,17-18,28H,2-3,6-7,12,15-16H2,1H3,(H,32,33)/b11-10+/t17-,28+/m1/s1.
What are the key properties of (E)-3-[4-[(1S,3R)-2-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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 449.54 g/mol, XLogP of 6.40, 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-(cyclopentylmethyl)-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 147412823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).