N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide

C20H18ClFN4O4 — CID 155264592

IUPACN-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(=C(NC(=O)c3cccnn3)C(O)C1)C2
InChIInChI=1S/C20H18ClFN4O4/c21-13-4-3-12(6-14(13)22)30-10-17(28)25-20-7-11(8-20)18(16(27)9-20)24-19(29)15-2-1-5-23-26-15/h1-6,16,27H,7-10H2,(H,24,29)(H,25,28)
InChIKeyYSRARIPLZUCDNP-UHFFFAOYSA-N
MW432.84 g/mol
LogP1.75
Rot. Bonds6

About N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide

N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide (PubChem CID 155264592) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
PubChem CID155264592
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC NameN-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(=C(NC(=O)c3cccnn3)C(O)C1)C2
InChIInChI=1S/C20H18ClFN4O4/c21-13-4-3-12(6-14(13)22)30-10-17(28)25-20-7-11(8-20)18(16(27)9-20)24-19(29)15-2-1-5-23-26-15/h1-6,16,27H,7-10H2,(H,24,29)(H,25,28)
InChIKeyYSRARIPLZUCDNP-UHFFFAOYSA-N
XLogP1.75
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide
CID 155264457
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 155264963
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 155265175
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 155264543
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-6-(difluoromethyl)pyridine-3-carboxamide
CID 155264640
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
N-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-pyridazin-3-ylmethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 168859699
2-(4-chloro-3-fluorophenoxy)-N-[(4S)-4-hydroxy-5-[(2-pyridin-3-yloxyacetyl)amino]-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155303171
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide?
The IUPAC name of N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide (CID 155264592) is N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(=C(NC(=O)c3cccnn3)C(O)C1)C2.
What is the InChIKey of N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide?
The InChIKey is YSRARIPLZUCDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c21-13-4-3-12(6-14(13)22)30-10-17(28)25-20-7-11(8-20)18(16(27)9-20)24-19(29)15-2-1-5-23-26-15/h1-6,16,27H,7-10H2,(H,24,29)(H,25,28).
What are the key properties of N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide?
N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide has a molecular weight of 432.84 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide is sourced from PubChem (CID 155264592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).