(2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C33H25F3N4O5 — CID 170587750

IUPAC(2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccn2nc(C(=O)N[C@@H](Cc3cccc4c(-c5c(C(F)(F)F)c6ccccc6n(C)c5=O)cccc34)C(=O)O)cc2c1
InChIInChI=1S/C33H25F3N4O5/c1-39-27-12-4-3-8-24(27)29(33(34,35)36)28(31(39)42)23-11-6-9-21-18(7-5-10-22(21)23)15-26(32(43)44)37-30(41)25-17-19-16-20(45-2)13-14-40(19)38-25/h3-14,16-17,26H,15H2,1-2H3,(H,37,41)(H,43,44)/t26-/m0/s1
InChIKeySVNGSOXXPLUPGZ-SANMLTNESA-N
MW614.58 g/mol
LogP5.46
Rot. Bonds7

About (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587750) has the molecular formula C33H25F3N4O5 and a molecular weight of 614.58 g/mol. Its IUPAC name is (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587750
Molecular FormulaC33H25F3N4O5
Molecular Weight614.58 g/mol
Exact Mass614.18
IUPAC Name(2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccn2nc(C(=O)N[C@@H](Cc3cccc4c(-c5c(C(F)(F)F)c6ccccc6n(C)c5=O)cccc34)C(=O)O)cc2c1
InChIInChI=1S/C33H25F3N4O5/c1-39-27-12-4-3-8-24(27)29(33(34,35)36)28(31(39)42)23-11-6-9-21-18(7-5-10-22(21)23)15-26(32(43)44)37-30(41)25-17-19-16-20(45-2)13-14-40(19)38-25/h3-14,16-17,26H,15H2,1-2H3,(H,37,41)(H,43,44)/t26-/m0/s1
InChIKeySVNGSOXXPLUPGZ-SANMLTNESA-N
XLogP5.46
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587750) is (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is COc1ccn2nc(C(=O)N[C@@H](Cc3cccc4c(-c5c(C(F)(F)F)c6ccccc6n(C)c5=O)cccc34)C(=O)O)cc2c1.
What is the InChIKey of (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is SVNGSOXXPLUPGZ-SANMLTNESA-N. The full InChI is InChI=1S/C33H25F3N4O5/c1-39-27-12-4-3-8-24(27)29(33(34,35)36)28(31(39)42)23-11-6-9-21-18(7-5-10-22(21)23)15-26(32(43)44)37-30(41)25-17-19-16-20(45-2)13-14-40(19)38-25/h3-14,16-17,26H,15H2,1-2H3,(H,37,41)(H,43,44)/t26-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 614.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxypyrazolo[1,5-a]pyridine-2-carbonyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).