4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one

C15H15ClF2N4O — CID 97055677

IUPAC4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCN(c3c(F)cccc3F)C2)c(Cl)c1=O
InChIInChI=1S/C15H15ClF2N4O/c1-21-15(23)13(16)12(7-19-21)20-9-5-6-22(8-9)14-10(17)3-2-4-11(14)18/h2-4,7,9,20H,5-6,8H2,1H3/t9-/m1/s1
InChIKeyCZAAEDUSQZFNBN-SECBINFHSA-N
MW340.76 g/mol
LogP2.40
Rot. Bonds3

About 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 97055677) has the molecular formula C15H15ClF2N4O and a molecular weight of 340.76 g/mol. Its IUPAC name is 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID97055677
Molecular FormulaC15H15ClF2N4O
Molecular Weight340.76 g/mol
Exact Mass340.09
IUPAC Name4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCN(c3c(F)cccc3F)C2)c(Cl)c1=O
InChIInChI=1S/C15H15ClF2N4O/c1-21-15(23)13(16)12(7-19-21)20-9-5-6-22(8-9)14-10(17)3-2-4-11(14)18/h2-4,7,9,20H,5-6,8H2,1H3/t9-/m1/s1
InChIKeyCZAAEDUSQZFNBN-SECBINFHSA-N
XLogP2.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one (CID 97055677) is 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one is Cn1ncc(N[C@@H]2CCN(c3c(F)cccc3F)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is CZAAEDUSQZFNBN-SECBINFHSA-N. The full InChI is InChI=1S/C15H15ClF2N4O/c1-21-15(23)13(16)12(7-19-21)20-9-5-6-22(8-9)14-10(17)3-2-4-11(14)18/h2-4,7,9,20H,5-6,8H2,1H3/t9-/m1/s1.
What are the key properties of 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 340.76 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 97055677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).