6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide

C12H15ClF3N5O — CID 133371407

IUPAC6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide
SMILESNC(=O)c1cc(Cl)nnc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H15ClF3N5O/c13-9-3-8(10(17)22)11(20-19-9)18-4-7-1-2-21(5-7)6-12(14,15)16/h3,7H,1-2,4-6H2,(H2,17,22)(H,18,20)
InChIKeyKDAXIPRIESWCMQ-UHFFFAOYSA-N
MW337.73 g/mol
LogP1.52
Rot. Bonds5

About 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide

6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide (PubChem CID 133371407) has the molecular formula C12H15ClF3N5O and a molecular weight of 337.73 g/mol. Its IUPAC name is 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide
PubChem CID133371407
Molecular FormulaC12H15ClF3N5O
Molecular Weight337.73 g/mol
Exact Mass337.09
IUPAC Name6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide
SMILESNC(=O)c1cc(Cl)nnc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H15ClF3N5O/c13-9-3-8(10(17)22)11(20-19-9)18-4-7-1-2-21(5-7)6-12(14,15)16/h3,7H,1-2,4-6H2,(H2,17,22)(H,18,20)
InChIKeyKDAXIPRIESWCMQ-UHFFFAOYSA-N
XLogP1.52
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide?
The IUPAC name of 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide (CID 133371407) is 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide.
What is the SMILES notation for 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide?
The canonical SMILES for 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide is NC(=O)c1cc(Cl)nnc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide?
The InChIKey is KDAXIPRIESWCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N5O/c13-9-3-8(10(17)22)11(20-19-9)18-4-7-1-2-21(5-7)6-12(14,15)16/h3,7H,1-2,4-6H2,(H2,17,22)(H,18,20).
What are the key properties of 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide?
6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide has a molecular weight of 337.73 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carboxamide is sourced from PubChem (CID 133371407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).