4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C22H18ClF4N5O2 — CID 55827414

IUPAC4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=C(c1ccccc1F)N1CCC(Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H18ClF4N5O2/c23-19-17(12-29-32(21(19)34)18-6-5-13(11-28-18)22(25,26)27)30-14-7-9-31(10-8-14)20(33)15-3-1-2-4-16(15)24/h1-6,11-12,14,30H,7-10H2
InChIKeyPPVZKTSWXSTSTC-UHFFFAOYSA-N
MW495.86 g/mol
LogP4.16
Rot. Bonds4

About 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 55827414) has the molecular formula C22H18ClF4N5O2 and a molecular weight of 495.86 g/mol. Its IUPAC name is 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID55827414
Molecular FormulaC22H18ClF4N5O2
Molecular Weight495.86 g/mol
Exact Mass495.11
IUPAC Name4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESO=C(c1ccccc1F)N1CCC(Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H18ClF4N5O2/c23-19-17(12-29-32(21(19)34)18-6-5-13(11-28-18)22(25,26)27)30-14-7-9-31(10-8-14)20(33)15-3-1-2-4-16(15)24/h1-6,11-12,14,30H,7-10H2
InChIKeyPPVZKTSWXSTSTC-UHFFFAOYSA-N
XLogP4.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 55827414) is 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is O=C(c1ccccc1F)N1CCC(Nc2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is PPVZKTSWXSTSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O2/c23-19-17(12-29-32(21(19)34)18-6-5-13(11-28-18)22(25,26)27)30-14-7-9-31(10-8-14)20(33)15-3-1-2-4-16(15)24/h1-6,11-12,14,30H,7-10H2.
What are the key properties of 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 495.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 55827414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).