(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H21F5N4O5 — CID 138480183

IUPAC(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(c2ncc3cc(F)ccc3n2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H21F5N4O5/c26-14-1-2-17-13(7-14)10-31-25(33-17)34-5-3-12(4-6-34)24(38)32-18(9-20(36)37)19(35)11-39-23-21(29)15(27)8-16(28)22(23)30/h1-2,7-8,10,12,18H,3-6,9,11H2,(H,32,38)(H,36,37)/t18-/m0/s1
InChIKeyQZFWKYFCNBQBPR-SFHVURJKSA-N
MW552.46 g/mol
LogP3.15
Rot. Bonds9

About (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480183) has the molecular formula C25H21F5N4O5 and a molecular weight of 552.46 g/mol. Its IUPAC name is (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480183
Molecular FormulaC25H21F5N4O5
Molecular Weight552.46 g/mol
Exact Mass552.14
IUPAC Name(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(c2ncc3cc(F)ccc3n2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H21F5N4O5/c26-14-1-2-17-13(7-14)10-31-25(33-17)34-5-3-12(4-6-34)24(38)32-18(9-20(36)37)19(35)11-39-23-21(29)15(27)8-16(28)22(23)30/h1-2,7-8,10,12,18H,3-6,9,11H2,(H,32,38)(H,36,37)/t18-/m0/s1
InChIKeyQZFWKYFCNBQBPR-SFHVURJKSA-N
XLogP3.15
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480183) is (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(c2ncc3cc(F)ccc3n2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is QZFWKYFCNBQBPR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F5N4O5/c26-14-1-2-17-13(7-14)10-31-25(33-17)34-5-3-12(4-6-34)24(38)32-18(9-20(36)37)19(35)11-39-23-21(29)15(27)8-16(28)22(23)30/h1-2,7-8,10,12,18H,3-6,9,11H2,(H,32,38)(H,36,37)/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 552.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).