N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C31H40FN7O2 — CID 171530746

IUPACN-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESC=Cc1c(C#CCNc2ccc(C(=O)N(C)CCN(C)C)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12
InChIInChI=1S/C31H40FN7O2/c1-7-23-25(35-39-28(23)11-8-12-30(39)34-26-15-17-37(4)21-24(26)32)10-9-16-33-27-14-13-22(20-29(27)41-6)31(40)38(5)19-18-36(2)3/h7-8,11-14,20,24,26,33-34H,1,15-19,21H2,2-6H3/t24-,26+/m0/s1
InChIKeyIINXCKFIMBDDPA-AZGAKELHSA-N
MW561.71 g/mol
LogP3.54
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171530746) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171530746
Molecular FormulaC31H40FN7O2
Molecular Weight561.71 g/mol
Exact Mass561.32
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESC=Cc1c(C#CCNc2ccc(C(=O)N(C)CCN(C)C)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12
InChIInChI=1S/C31H40FN7O2/c1-7-23-25(35-39-28(23)11-8-12-30(39)34-26-15-17-37(4)21-24(26)32)10-9-16-33-27-14-13-22(20-29(27)41-6)31(40)38(5)19-18-36(2)3/h7-8,11-14,20,24,26,33-34H,1,15-19,21H2,2-6H3/t24-,26+/m0/s1
InChIKeyIINXCKFIMBDDPA-AZGAKELHSA-N
XLogP3.54
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171530746) is N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is C=Cc1c(C#CCNc2ccc(C(=O)N(C)CCN(C)C)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is IINXCKFIMBDDPA-AZGAKELHSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-7-23-25(35-39-28(23)11-8-12-30(39)34-26-15-17-37(4)21-24(26)32)10-9-16-33-27-14-13-22(20-29(27)41-6)31(40)38(5)19-18-36(2)3/h7-8,11-14,20,24,26,33-34H,1,15-19,21H2,2-6H3/t24-,26+/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 561.71 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171530746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).