N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C22H19F3N4O3 — CID 135304046

IUPACN-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(N[C@H]1CCC[C@H]1O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)14-8-6-13(7-9-14)18-11-16(20(31)27-17-4-1-5-19(17)30)21(32)29(28-18)15-3-2-10-26-12-15/h2-3,6-12,17,19,30H,1,4-5H2,(H,27,31)/t17-,19+/m0/s1
InChIKeyIKMPMBBDOVNRKF-PKOBYXMFSA-N
MW444.41 g/mol
LogP2.96
Rot. Bonds4

About N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 135304046) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID135304046
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(N[C@H]1CCC[C@H]1O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)14-8-6-13(7-9-14)18-11-16(20(31)27-17-4-1-5-19(17)30)21(32)29(28-18)15-3-2-10-26-12-15/h2-3,6-12,17,19,30H,1,4-5H2,(H,27,31)/t17-,19+/m0/s1
InChIKeyIKMPMBBDOVNRKF-PKOBYXMFSA-N
XLogP2.96
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 135304046) is N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is O=C(N[C@H]1CCC[C@H]1O)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is IKMPMBBDOVNRKF-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)14-8-6-13(7-9-14)18-11-16(20(31)27-17-4-1-5-19(17)30)21(32)29(28-18)15-3-2-10-26-12-15/h2-3,6-12,17,19,30H,1,4-5H2,(H,27,31)/t17-,19+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxycyclopentyl]-3-oxo-2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 135304046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).