(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

C23H26F4N4O3 — CID 166698265

IUPAC(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
SMILESC=Nc1c(C(=C)N)c(F)cn1[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNC[C@@H]3C)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H26F4N4O3/c1-9-6-30-7-12-15(4-11(22(26)27)19(25)17(9)12)34-16-5-14(20(32)21(16)33)31-8-13(24)18(10(2)28)23(31)29-3/h4,8-9,14,16,20-22,30,32-33H,2-3,5-7,28H2,1H3/t9-,14+,16-,20-,21+/m0/s1
InChIKeyOCOAPOQITCRDIH-IBZWPOMASA-N
MW482.48 g/mol
LogP3.29
Rot. Bonds6

About (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (PubChem CID 166698265) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
PubChem CID166698265
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Name(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
SMILESC=Nc1c(C(=C)N)c(F)cn1[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNC[C@@H]3C)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H26F4N4O3/c1-9-6-30-7-12-15(4-11(22(26)27)19(25)17(9)12)34-16-5-14(20(32)21(16)33)31-8-13(24)18(10(2)28)23(31)29-3/h4,8-9,14,16,20-22,30,32-33H,2-3,5-7,28H2,1H3/t9-,14+,16-,20-,21+/m0/s1
InChIKeyOCOAPOQITCRDIH-IBZWPOMASA-N
XLogP3.29
TPSA105.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (CID 166698265) is (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is C=Nc1c(C(=C)N)c(F)cn1[C@@H]1C[C@H](Oc2cc(C(F)F)c(F)c3c2CNC[C@@H]3C)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The InChIKey is OCOAPOQITCRDIH-IBZWPOMASA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-9-6-30-7-12-15(4-11(22(26)27)19(25)17(9)12)34-16-5-14(20(32)21(16)33)31-8-13(24)18(10(2)28)23(31)29-3/h4,8-9,14,16,20-22,30,32-33H,2-3,5-7,28H2,1H3/t9-,14+,16-,20-,21+/m0/s1.
What are the key properties of (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 482.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-[3-(1-aminoethenyl)-4-fluoro-2-(methylideneamino)pyrrol-1-yl]-5-[[(4R)-6-(difluoromethyl)-5-fluoro-4-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 166698265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).