(2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid

C24H28F2N4O4 — CID 130234400

IUPAC(2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)c1c(C)nn2c(OCc3c(F)cccc3F)cc(C)cc12)C(=O)O
InChIInChI=1S/C24H28F2N4O4/c1-14-11-20-22(23(31)28-10-5-4-9-19(27-3)24(32)33)15(2)29-30(20)21(12-14)34-13-16-17(25)7-6-8-18(16)26/h6-8,11-12,19,27H,4-5,9-10,13H2,1-3H3,(H,28,31)(H,32,33)/t19-/m0/s1
InChIKeyWTALYIQSETVUJX-IBGZPJMESA-N
MW474.51 g/mol
LogP3.38
Rot. Bonds11

About (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid

(2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 130234400) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid
PubChem CID130234400
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name(2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid
SMILESCN[C@@H](CCCCNC(=O)c1c(C)nn2c(OCc3c(F)cccc3F)cc(C)cc12)C(=O)O
InChIInChI=1S/C24H28F2N4O4/c1-14-11-20-22(23(31)28-10-5-4-9-19(27-3)24(32)33)15(2)29-30(20)21(12-14)34-13-16-17(25)7-6-8-18(16)26/h6-8,11-12,19,27H,4-5,9-10,13H2,1-3H3,(H,28,31)(H,32,33)/t19-/m0/s1
InChIKeyWTALYIQSETVUJX-IBGZPJMESA-N
XLogP3.38
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid?
The IUPAC name of (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid (CID 130234400) is (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid is CN[C@@H](CCCCNC(=O)c1c(C)nn2c(OCc3c(F)cccc3F)cc(C)cc12)C(=O)O.
What is the InChIKey of (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid?
The InChIKey is WTALYIQSETVUJX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-14-11-20-22(23(31)28-10-5-4-9-19(27-3)24(32)33)15(2)29-30(20)21(12-14)34-13-16-17(25)7-6-8-18(16)26/h6-8,11-12,19,27H,4-5,9-10,13H2,1-3H3,(H,28,31)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid?
(2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 474.51 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[7-[(2,6-difluorophenyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridine-3-carbonyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 130234400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).