N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide

C21H18Cl2F2N4O4 — CID 155264543

IUPACN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC1=C2CC(NC(=O)c3cnc(C(F)F)cn3)(C2)C[C@@H]1O
InChIInChI=1S/C21H18Cl2F2N4O4/c22-12-2-1-11(3-13(12)23)33-9-17(31)28-18-10-4-21(5-10,6-16(18)30)29-20(32)15-8-26-14(7-27-15)19(24)25/h1-3,7-8,16,19,30H,4-6,9H2,(H,28,31)(H,29,32)/t16-/m0/s1
InChIKeyVIJJMIUYVPDSOT-INIZCTEOSA-N
MW499.30 g/mol
LogP3.20
Rot. Bonds7

About N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide

N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide (PubChem CID 155264543) has the molecular formula C21H18Cl2F2N4O4 and a molecular weight of 499.30 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
PubChem CID155264543
Molecular FormulaC21H18Cl2F2N4O4
Molecular Weight499.30 g/mol
Exact Mass498.07
IUPAC NameN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC1=C2CC(NC(=O)c3cnc(C(F)F)cn3)(C2)C[C@@H]1O
InChIInChI=1S/C21H18Cl2F2N4O4/c22-12-2-1-11(3-13(12)23)33-9-17(31)28-18-10-4-21(5-10,6-16(18)30)29-20(32)15-8-26-14(7-27-15)19(24)25/h1-3,7-8,16,19,30H,4-6,9H2,(H,28,31)(H,29,32)/t16-/m0/s1
InChIKeyVIJJMIUYVPDSOT-INIZCTEOSA-N
XLogP3.20
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
CID 155264592
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
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
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-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide
CID 159152853
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-cyanopyridine-2-carboxamide
CID 155123573
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide
CID 154698773
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of 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) is N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC1=C2CC(NC(=O)c3cnc(C(F)F)cn3)(C2)C[C@@H]1O.
What is the InChIKey of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The InChIKey is VIJJMIUYVPDSOT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18Cl2F2N4O4/c22-12-2-1-11(3-13(12)23)33-9-17(31)28-18-10-4-21(5-10,6-16(18)30)29-20(32)15-8-26-14(7-27-15)19(24)25/h1-3,7-8,16,19,30H,4-6,9H2,(H,28,31)(H,29,32)/t16-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide has a molecular weight of 499.30 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 155264543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).