(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid

C26H25FN4O5 — CID 68767737

IUPAC(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cccc(F)c4c3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C26H25FN4O5/c1-36-23-12-10-18(15-28-23)17-8-5-16(6-9-17)7-11-22(32)19(26(34)35)13-14-31-25(33)24-20(27)3-2-4-21(24)29-30-31/h2-6,8-10,12,15,19,22,32H,7,11,13-14H2,1H3,(H,34,35)/t19-,22+/m0/s1
InChIKeyRFAPFKDDYKALHP-SIKLNZKXSA-N
MW492.51 g/mol
LogP3.09
Rot. Bonds10

About (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid

(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid (PubChem CID 68767737) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
PubChem CID68767737
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Name(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cccc(F)c4c3=O)C(=O)O)cc2)cn1
InChIInChI=1S/C26H25FN4O5/c1-36-23-12-10-18(15-28-23)17-8-5-16(6-9-17)7-11-22(32)19(26(34)35)13-14-31-25(33)24-20(27)3-2-4-21(24)29-30-31/h2-6,8-10,12,15,19,22,32H,7,11,13-14H2,1H3,(H,34,35)/t19-,22+/m0/s1
InChIKeyRFAPFKDDYKALHP-SIKLNZKXSA-N
XLogP3.09
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid (CID 68767737) is (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid is COc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cccc(F)c4c3=O)C(=O)O)cc2)cn1.
What is the InChIKey of (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
The InChIKey is RFAPFKDDYKALHP-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-36-23-12-10-18(15-28-23)17-8-5-16(6-9-17)7-11-22(32)19(26(34)35)13-14-31-25(33)24-20(27)3-2-4-21(24)29-30-31/h2-6,8-10,12,15,19,22,32H,7,11,13-14H2,1H3,(H,34,35)/t19-,22+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid?
(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid has a molecular weight of 492.51 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid is sourced from PubChem (CID 68767737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).