1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

C27H30FN3O4 — CID 122573888

IUPAC1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)CCN1C(=O)C(C)(C)O
InChIInChI=1S/C27H30FN3O4/c1-16-15-30(11-12-31(16)25(33)26(2,3)34)24(32)22-14-21-23(35-22)19(27(4)9-10-27)13-20(29-21)17-5-7-18(28)8-6-17/h5-8,13-14,16,34H,9-12,15H2,1-4H3/t16-/m0/s1
InChIKeySCXKAFXWWJVSNY-INIZCTEOSA-N
MW479.55 g/mol
LogP4.13
Rot. Bonds4

About 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 122573888) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID122573888
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)CCN1C(=O)C(C)(C)O
InChIInChI=1S/C27H30FN3O4/c1-16-15-30(11-12-31(16)25(33)26(2,3)34)24(32)22-14-21-23(35-22)19(27(4)9-10-27)13-20(29-21)17-5-7-18(28)8-6-17/h5-8,13-14,16,34H,9-12,15H2,1-4H3/t16-/m0/s1
InChIKeySCXKAFXWWJVSNY-INIZCTEOSA-N
XLogP4.13
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 122573888) is 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@H]1CN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)CCN1C(=O)C(C)(C)O.
What is the InChIKey of 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is SCXKAFXWWJVSNY-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-16-15-30(11-12-31(16)25(33)26(2,3)34)24(32)22-14-21-23(35-22)19(27(4)9-10-27)13-20(29-21)17-5-7-18(28)8-6-17/h5-8,13-14,16,34H,9-12,15H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 479.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 122573888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).