3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol

C27H28F2N4O3S — CID 134520799

IUPAC3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol
SMILESCCOc1ccc(C2=C(c3cnc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3SC2)c(F)n1
InChIInChI=1S/C27H28F2N4O3S/c1-2-35-24-7-6-20(26(29)32-24)22-16-37-23-12-18(34)4-5-21(23)25(22)17-13-30-27(31-14-17)36-19-8-11-33(15-19)10-3-9-28/h4-7,12-14,19,34H,2-3,8-11,15-16H2,1H3/t19-/m0/s1
InChIKeyYKSJLVKVZHCYTA-IBGZPJMESA-N
MW526.61 g/mol
LogP4.99
Rot. Bonds9

About 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol

3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol (PubChem CID 134520799) has the molecular formula C27H28F2N4O3S and a molecular weight of 526.61 g/mol. Its IUPAC name is 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol.

Molecular Properties

Compound Name3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol
PubChem CID134520799
Molecular FormulaC27H28F2N4O3S
Molecular Weight526.61 g/mol
Exact Mass526.19
IUPAC Name3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol
SMILESCCOc1ccc(C2=C(c3cnc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3SC2)c(F)n1
InChIInChI=1S/C27H28F2N4O3S/c1-2-35-24-7-6-20(26(29)32-24)22-16-37-23-12-18(34)4-5-21(23)25(22)17-13-30-27(31-14-17)36-19-8-11-33(15-19)10-3-9-28/h4-7,12-14,19,34H,2-3,8-11,15-16H2,1H3/t19-/m0/s1
InChIKeyYKSJLVKVZHCYTA-IBGZPJMESA-N
XLogP4.99
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol?
The IUPAC name of 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol (CID 134520799) is 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol.
What is the SMILES notation for 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol?
The canonical SMILES for 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol is CCOc1ccc(C2=C(c3cnc(O[C@H]4CCN(CCCF)C4)nc3)c3ccc(O)cc3SC2)c(F)n1.
What is the InChIKey of 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol?
The InChIKey is YKSJLVKVZHCYTA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F2N4O3S/c1-2-35-24-7-6-20(26(29)32-24)22-16-37-23-12-18(34)4-5-21(23)25(22)17-13-30-27(31-14-17)36-19-8-11-33(15-19)10-3-9-28/h4-7,12-14,19,34H,2-3,8-11,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol?
3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol has a molecular weight of 526.61 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-2-fluoro-3-pyridinyl)-4-[2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2H-thiochromen-7-ol is sourced from PubChem (CID 134520799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).