2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one

C23H22FN7O2 — CID 178169275

IUPAC2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one
SMILESO=c1c2ccc(F)cc2cnn1-c1ccc(N[C@H]2CC[C@H](Nc3noc(C4CC4)n3)C2)nc1
InChIInChI=1S/C23H22FN7O2/c24-15-3-7-19-14(9-15)11-26-31(22(19)32)18-6-8-20(25-12-18)27-16-4-5-17(10-16)28-23-29-21(33-30-23)13-1-2-13/h3,6-9,11-13,16-17H,1-2,4-5,10H2,(H,25,27)(H,28,30)/t16-,17-/m0/s1
InChIKeyTUBZEZZYQYPVMK-IRXDYDNUSA-N
MW447.47 g/mol
LogP3.63
Rot. Bonds6

About 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one

2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one (PubChem CID 178169275) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one
PubChem CID178169275
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one
SMILESO=c1c2ccc(F)cc2cnn1-c1ccc(N[C@H]2CC[C@H](Nc3noc(C4CC4)n3)C2)nc1
InChIInChI=1S/C23H22FN7O2/c24-15-3-7-19-14(9-15)11-26-31(22(19)32)18-6-8-20(25-12-18)27-16-4-5-17(10-16)28-23-29-21(33-30-23)13-1-2-13/h3,6-9,11-13,16-17H,1-2,4-5,10H2,(H,25,27)(H,28,30)/t16-,17-/m0/s1
InChIKeyTUBZEZZYQYPVMK-IRXDYDNUSA-N
XLogP3.63
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one?
The IUPAC name of 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one (CID 178169275) is 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one.
What is the SMILES notation for 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one?
The canonical SMILES for 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one is O=c1c2ccc(F)cc2cnn1-c1ccc(N[C@H]2CC[C@H](Nc3noc(C4CC4)n3)C2)nc1.
What is the InChIKey of 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one?
The InChIKey is TUBZEZZYQYPVMK-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-15-3-7-19-14(9-15)11-26-31(22(19)32)18-6-8-20(25-12-18)27-16-4-5-17(10-16)28-23-29-21(33-30-23)13-1-2-13/h3,6-9,11-13,16-17H,1-2,4-5,10H2,(H,25,27)(H,28,30)/t16-,17-/m0/s1.
What are the key properties of 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one?
2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one has a molecular weight of 447.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]-6-fluorophthalazin-1-one is sourced from PubChem (CID 178169275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).