(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

C23H19F5N2O — CID 130392035

IUPAC(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESN[C@H]1Cc2c(ccc3ccc(N4CCC(F)(F)C4)cc23)O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H19F5N2O/c24-17-10-19(26)18(25)8-16(17)22-20(29)9-15-14-7-13(30-6-5-23(27,28)11-30)3-1-12(14)2-4-21(15)31-22/h1-4,7-8,10,20,22H,5-6,9,11,29H2/t20-,22+/m0/s1
InChIKeyRQUSILVIOOQXKP-RBBKRZOGSA-N
MW434.41 g/mol
LogP5.11
Rot. Bonds2

About (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine

(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (PubChem CID 130392035) has the molecular formula C23H19F5N2O and a molecular weight of 434.41 g/mol. Its IUPAC name is (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.

Molecular Properties

Compound Name(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
PubChem CID130392035
Molecular FormulaC23H19F5N2O
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Name(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
SMILESN[C@H]1Cc2c(ccc3ccc(N4CCC(F)(F)C4)cc23)O[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C23H19F5N2O/c24-17-10-19(26)18(25)8-16(17)22-20(29)9-15-14-7-13(30-6-5-23(27,28)11-30)3-1-12(14)2-4-21(15)31-22/h1-4,7-8,10,20,22H,5-6,9,11,29H2/t20-,22+/m0/s1
InChIKeyRQUSILVIOOQXKP-RBBKRZOGSA-N
XLogP5.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The IUPAC name of (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine (CID 130392035) is (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine.
What is the SMILES notation for (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The canonical SMILES for (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is N[C@H]1Cc2c(ccc3ccc(N4CCC(F)(F)C4)cc23)O[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
The InChIKey is RQUSILVIOOQXKP-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H19F5N2O/c24-17-10-19(26)18(25)8-16(17)22-20(29)9-15-14-7-13(30-6-5-23(27,28)11-30)3-1-12(14)2-4-21(15)31-22/h1-4,7-8,10,20,22H,5-6,9,11,29H2/t20-,22+/m0/s1.
What are the key properties of (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine?
(2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine has a molecular weight of 434.41 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-9-(3,3-difluoropyrrolidin-1-yl)-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine is sourced from PubChem (CID 130392035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).