N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide

C28H22FN9O2 — CID 146660942

IUPACN-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide
SMILESCOc1cc(C#CC(=O)NCCNc2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn2)cc(F)n1
InChIInChI=1S/C28H22FN9O2/c1-37-16-22(15-34-37)20-11-23(28-21(12-30)14-35-38(28)17-20)19-4-5-25(33-13-19)31-7-8-32-26(39)6-3-18-9-24(29)36-27(10-18)40-2/h4-5,9-11,13-17H,7-8H2,1-2H3,(H,31,33)(H,32,39)
InChIKeyAJGCQBSUVFFWMZ-UHFFFAOYSA-N
MW535.54 g/mol
LogP2.79
Rot. Bonds7

About N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide

N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide (PubChem CID 146660942) has the molecular formula C28H22FN9O2 and a molecular weight of 535.54 g/mol. Its IUPAC name is N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide
PubChem CID146660942
Molecular FormulaC28H22FN9O2
Molecular Weight535.54 g/mol
Exact Mass535.19
IUPAC NameN-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide
SMILESCOc1cc(C#CC(=O)NCCNc2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn2)cc(F)n1
InChIInChI=1S/C28H22FN9O2/c1-37-16-22(15-34-37)20-11-23(28-21(12-30)14-35-38(28)17-20)19-4-5-25(33-13-19)31-7-8-32-26(39)6-3-18-9-24(29)36-27(10-18)40-2/h4-5,9-11,13-17H,7-8H2,1-2H3,(H,31,33)(H,32,39)
InChIKeyAJGCQBSUVFFWMZ-UHFFFAOYSA-N
XLogP2.79
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide?
The IUPAC name of N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide (CID 146660942) is N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide.
What is the SMILES notation for N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide?
The canonical SMILES for N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide is COc1cc(C#CC(=O)NCCNc2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn2)cc(F)n1.
What is the InChIKey of N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide?
The InChIKey is AJGCQBSUVFFWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9O2/c1-37-16-22(15-34-37)20-11-23(28-21(12-30)14-35-38(28)17-20)19-4-5-25(33-13-19)31-7-8-32-26(39)6-3-18-9-24(29)36-27(10-18)40-2/h4-5,9-11,13-17H,7-8H2,1-2H3,(H,31,33)(H,32,39).
What are the key properties of N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide?
N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide has a molecular weight of 535.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]ethyl]-3-(2-fluoro-6-methoxy-4-pyridinyl)prop-2-ynamide is sourced from PubChem (CID 146660942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).