4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C27H30FN3O6 — CID 148880911

IUPAC4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)nc4)n2)OCC3(C)N)ccc1OCCO
InChIInChI=1S/C27H30FN3O6/c1-26(29)15-37-25-18(26)13-22(31-24(25)17-5-7-23(28)30-14-17)27(2,34)9-8-19(33)16-4-6-20(36-11-10-32)21(12-16)35-3/h4-7,12-14,32,34H,8-11,15,29H2,1-3H3
InChIKeyPDAUXYDZMPTPBW-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.10
Rot. Bonds10

About 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 148880911) has the molecular formula C27H30FN3O6 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

Compound Name4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
PubChem CID148880911
Molecular FormulaC27H30FN3O6
Molecular Weight511.55 g/mol
Exact Mass511.21
IUPAC Name4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)nc4)n2)OCC3(C)N)ccc1OCCO
InChIInChI=1S/C27H30FN3O6/c1-26(29)15-37-25-18(26)13-22(31-24(25)17-5-7-23(28)30-14-17)27(2,34)9-8-19(33)16-4-6-20(36-11-10-32)21(12-16)35-3/h4-7,12-14,32,34H,8-11,15,29H2,1-3H3
InChIKeyPDAUXYDZMPTPBW-UHFFFAOYSA-N
XLogP3.10
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The IUPAC name of 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 148880911) is 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.
What is the SMILES notation for 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The canonical SMILES for 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)nc4)n2)OCC3(C)N)ccc1OCCO.
What is the InChIKey of 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The InChIKey is PDAUXYDZMPTPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O6/c1-26(29)15-37-25-18(26)13-22(31-24(25)17-5-7-23(28)30-14-17)27(2,34)9-8-19(33)16-4-6-20(36-11-10-32)21(12-16)35-3/h4-7,12-14,32,34H,8-11,15,29H2,1-3H3.
What are the key properties of 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 511.55 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-7-(6-fluoro-3-pyridinyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 148880911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).