(3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine

C27H21FN4O — CID 141263115

IUPAC(3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine
SMILESCc1ccc(-c2cnc3c(c2)[C@]2(C=C(N)NC2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIInChI=1S/C27H21FN4O/c1-16-4-6-17(7-5-16)19-12-22-26(31-14-19)33-23-9-8-18(20-3-2-10-30-25(20)28)11-21(23)27(22)13-24(29)32-15-27/h2-14,32H,15,29H2,1H3/t27-/m0/s1
InChIKeyJJHLZUSDRIBCEO-MHZLTWQESA-N
MW436.49 g/mol
LogP5.05
Rot. Bonds2

About (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine

(3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine (PubChem CID 141263115) has the molecular formula C27H21FN4O and a molecular weight of 436.49 g/mol. Its IUPAC name is (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine.

Molecular Properties

Compound Name(3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine
PubChem CID141263115
Molecular FormulaC27H21FN4O
Molecular Weight436.49 g/mol
Exact Mass436.17
IUPAC Name(3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine
SMILESCc1ccc(-c2cnc3c(c2)[C@]2(C=C(N)NC2)c2cc(-c4cccnc4F)ccc2O3)cc1
InChIInChI=1S/C27H21FN4O/c1-16-4-6-17(7-5-16)19-12-22-26(31-14-19)33-23-9-8-18(20-3-2-10-30-25(20)28)11-21(23)27(22)13-24(29)32-15-27/h2-14,32H,15,29H2,1H3/t27-/m0/s1
InChIKeyJJHLZUSDRIBCEO-MHZLTWQESA-N
XLogP5.05
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine?
The IUPAC name of (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine (CID 141263115) is (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine.
What is the SMILES notation for (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine?
The canonical SMILES for (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine is Cc1ccc(-c2cnc3c(c2)[C@]2(C=C(N)NC2)c2cc(-c4cccnc4F)ccc2O3)cc1.
What is the InChIKey of (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine?
The InChIKey is JJHLZUSDRIBCEO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21FN4O/c1-16-4-6-17(7-5-16)19-12-22-26(31-14-19)33-23-9-8-18(20-3-2-10-30-25(20)28)11-21(23)27(22)13-24(29)32-15-27/h2-14,32H,15,29H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine?
(3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine has a molecular weight of 436.49 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7'-(2-fluoro-3-pyridinyl)-3'-(4-methylphenyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-5-amine is sourced from PubChem (CID 141263115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).