3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide

C20H20ClN7O — CID 90216560

IUPAC3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide
SMILESN#CNC(=O)c1ccncc1Nc1nn(CCN2CCCC2)c2ccc(Cl)cc12
InChIInChI=1S/C20H20ClN7O/c21-14-3-4-18-16(11-14)19(26-28(18)10-9-27-7-1-2-8-27)25-17-12-23-6-5-15(17)20(29)24-13-22/h3-6,11-12H,1-2,7-10H2,(H,24,29)(H,25,26)
InChIKeyCOKQEBSDGZNRLI-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.13
Rot. Bonds6

About 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide

3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide (PubChem CID 90216560) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide
PubChem CID90216560
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide
SMILESN#CNC(=O)c1ccncc1Nc1nn(CCN2CCCC2)c2ccc(Cl)cc12
InChIInChI=1S/C20H20ClN7O/c21-14-3-4-18-16(11-14)19(26-28(18)10-9-27-7-1-2-8-27)25-17-12-23-6-5-15(17)20(29)24-13-22/h3-6,11-12H,1-2,7-10H2,(H,24,29)(H,25,26)
InChIKeyCOKQEBSDGZNRLI-UHFFFAOYSA-N
XLogP3.13
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide?
The IUPAC name of 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide (CID 90216560) is 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide.
What is the SMILES notation for 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide?
The canonical SMILES for 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide is N#CNC(=O)c1ccncc1Nc1nn(CCN2CCCC2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide?
The InChIKey is COKQEBSDGZNRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O/c21-14-3-4-18-16(11-14)19(26-28(18)10-9-27-7-1-2-8-27)25-17-12-23-6-5-15(17)20(29)24-13-22/h3-6,11-12H,1-2,7-10H2,(H,24,29)(H,25,26).
What are the key properties of 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide?
3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]amino]-N-cyanopyridine-4-carboxamide is sourced from PubChem (CID 90216560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).