1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine

C13H13ClF2N4 — CID 164754447

IUPAC1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFC1(F)CCC(CNc2nnc(Cl)c3ccncc23)C1
InChIInChI=1S/C13H13ClF2N4/c14-11-9-2-4-17-7-10(9)12(20-19-11)18-6-8-1-3-13(15,16)5-8/h2,4,7-8H,1,3,5-6H2,(H,18,20)
InChIKeyJKVPCTCCVIXREL-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.53
Rot. Bonds3

About 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine

1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 164754447) has the molecular formula C13H13ClF2N4 and a molecular weight of 298.72 g/mol. Its IUPAC name is 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID164754447
Molecular FormulaC13H13ClF2N4
Molecular Weight298.72 g/mol
Exact Mass298.08
IUPAC Name1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFC1(F)CCC(CNc2nnc(Cl)c3ccncc23)C1
InChIInChI=1S/C13H13ClF2N4/c14-11-9-2-4-17-7-10(9)12(20-19-11)18-6-8-1-3-13(15,16)5-8/h2,4,7-8H,1,3,5-6H2,(H,18,20)
InChIKeyJKVPCTCCVIXREL-UHFFFAOYSA-N
XLogP3.53
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine (CID 164754447) is 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine is FC1(F)CCC(CNc2nnc(Cl)c3ccncc23)C1.
What is the InChIKey of 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is JKVPCTCCVIXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4/c14-11-9-2-4-17-7-10(9)12(20-19-11)18-6-8-1-3-13(15,16)5-8/h2,4,7-8H,1,3,5-6H2,(H,18,20).
What are the key properties of 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine?
1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 298.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,3-difluorocyclopentyl)methyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 164754447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).