2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone

C15H20ClF2N5O — CID 87232030

IUPAC2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESO=C(CNC1CCN(c2ccc(Cl)nn2)CC1)N1CCC(F)(F)C1
InChIInChI=1S/C15H20ClF2N5O/c16-12-1-2-13(21-20-12)22-6-3-11(4-7-22)19-9-14(24)23-8-5-15(17,18)10-23/h1-2,11,19H,3-10H2
InChIKeyVUGBAGIWUXYHQJ-UHFFFAOYSA-N
MW359.81 g/mol
LogP1.56
Rot. Bonds4

About 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone

2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone (PubChem CID 87232030) has the molecular formula C15H20ClF2N5O and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
PubChem CID87232030
Molecular FormulaC15H20ClF2N5O
Molecular Weight359.81 g/mol
Exact Mass359.13
IUPAC Name2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESO=C(CNC1CCN(c2ccc(Cl)nn2)CC1)N1CCC(F)(F)C1
InChIInChI=1S/C15H20ClF2N5O/c16-12-1-2-13(21-20-12)22-6-3-11(4-7-22)19-9-14(24)23-8-5-15(17,18)10-23/h1-2,11,19H,3-10H2
InChIKeyVUGBAGIWUXYHQJ-UHFFFAOYSA-N
XLogP1.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone (CID 87232030) is 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone is O=C(CNC1CCN(c2ccc(Cl)nn2)CC1)N1CCC(F)(F)C1.
What is the InChIKey of 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is VUGBAGIWUXYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N5O/c16-12-1-2-13(21-20-12)22-6-3-11(4-7-22)19-9-14(24)23-8-5-15(17,18)10-23/h1-2,11,19H,3-10H2.
What are the key properties of 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 359.81 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino]-1-(3,3-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 87232030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).