4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C22H18ClF3N4O3 — CID 41243075

IUPAC4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H18ClF3N4O3/c23-20-16(12-28-30(21(20)31)19-6-4-14(11-27-19)22(24,25)26)29-7-1-2-15(29)13-3-5-17-18(10-13)33-9-8-32-17/h3-6,10-12,15H,1-2,7-9H2/t15-/m0/s1
InChIKeyDHXFZWHDUSHRNN-HNNXBMFYSA-N
MW478.86 g/mol
LogP4.41
Rot. Bonds3

About 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 41243075) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID41243075
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H18ClF3N4O3/c23-20-16(12-28-30(21(20)31)19-6-4-14(11-27-19)22(24,25)26)29-7-1-2-15(29)13-3-5-17-18(10-13)33-9-8-32-17/h3-6,10-12,15H,1-2,7-9H2/t15-/m0/s1
InChIKeyDHXFZWHDUSHRNN-HNNXBMFYSA-N
XLogP4.41
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 41243075) is 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is DHXFZWHDUSHRNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c23-20-16(12-28-30(21(20)31)19-6-4-14(11-27-19)22(24,25)26)29-7-1-2-15(29)13-3-5-17-18(10-13)33-9-8-32-17/h3-6,10-12,15H,1-2,7-9H2/t15-/m0/s1.
What are the key properties of 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 478.86 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 41243075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).