N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide

C25H33FN4O3 — CID 110158573

IUPACN-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide
SMILESCC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)c2cccnn2)CC1
InChIInChI=1S/C25H33FN4O3/c1-25(2,3)16-10-13-30(14-11-16)22-19(28-24(32)18-8-6-12-27-29-18)15-21(23(22)31)33-20-9-5-4-7-17(20)26/h4-9,12,16,19,21-23,31H,10-11,13-15H2,1-3H3,(H,28,32)/t19-,21-,22+,23+/m1/s1
InChIKeyOPWUKSUYWLHLGQ-LGKPFJOYSA-N
MW456.56 g/mol
LogP3.05
Rot. Bonds5

About N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide

N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide (PubChem CID 110158573) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide
PubChem CID110158573
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC NameN-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide
SMILESCC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)c2cccnn2)CC1
InChIInChI=1S/C25H33FN4O3/c1-25(2,3)16-10-13-30(14-11-16)22-19(28-24(32)18-8-6-12-27-29-18)15-21(23(22)31)33-20-9-5-4-7-17(20)26/h4-9,12,16,19,21-23,31H,10-11,13-15H2,1-3H3,(H,28,32)/t19-,21-,22+,23+/m1/s1
InChIKeyOPWUKSUYWLHLGQ-LGKPFJOYSA-N
XLogP3.05
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide?
The IUPAC name of N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide (CID 110158573) is N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide is CC(C)(C)C1CCN([C@@H]2[C@@H](O)[C@H](Oc3ccccc3F)C[C@H]2NC(=O)c2cccnn2)CC1.
What is the InChIKey of N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide?
The InChIKey is OPWUKSUYWLHLGQ-LGKPFJOYSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-25(2,3)16-10-13-30(14-11-16)22-19(28-24(32)18-8-6-12-27-29-18)15-21(23(22)31)33-20-9-5-4-7-17(20)26/h4-9,12,16,19,21-23,31H,10-11,13-15H2,1-3H3,(H,28,32)/t19-,21-,22+,23+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide?
N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide has a molecular weight of 456.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2-(4-tert-butylpiperidin-1-yl)-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]pyridazine-3-carboxamide is sourced from PubChem (CID 110158573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).