N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide

C22H22ClF3N6O2 — CID 122686788

IUPACN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(N[C@@H]3CCCN(C4COC4)C3)[nH]c12
InChIInChI=1S/C22H22ClF3N6O2/c23-15-6-11(3-4-16(15)24)27-21(31-33)14-7-17(25)18(26)20-19(14)29-22(30-20)28-12-2-1-5-32(8-12)13-9-34-10-13/h3-4,6-7,12-13,33H,1-2,5,8-10H2,(H,27,31)(H2,28,29,30)/t12-/m1/s1
InChIKeyOWYKAVVUVHRQOY-GFCCVEGCSA-N
MW494.91 g/mol
LogP3.97
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide (PubChem CID 122686788) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
PubChem CID122686788
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC NameN'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(N[C@@H]3CCCN(C4COC4)C3)[nH]c12
InChIInChI=1S/C22H22ClF3N6O2/c23-15-6-11(3-4-16(15)24)27-21(31-33)14-7-17(25)18(26)20-19(14)29-22(30-20)28-12-2-1-5-32(8-12)13-9-34-10-13/h3-4,6-7,12-13,33H,1-2,5,8-10H2,(H,27,31)(H2,28,29,30)/t12-/m1/s1
InChIKeyOWYKAVVUVHRQOY-GFCCVEGCSA-N
XLogP3.97
TPSA97.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122686608
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-methylpiperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122686811
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(morpholin-3-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122687360
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097897
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122687710
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905
N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687715
N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687111
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1H-imidazol-2-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686988
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide (CID 122686788) is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(N[C@@H]3CCCN(C4COC4)C3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
The InChIKey is OWYKAVVUVHRQOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c23-15-6-11(3-4-16(15)24)27-21(31-33)14-7-17(25)18(26)20-19(14)29-22(30-20)28-12-2-1-5-32(8-12)13-9-34-10-13/h3-4,6-7,12-13,33H,1-2,5,8-10H2,(H,27,31)(H2,28,29,30)/t12-/m1/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide has a molecular weight of 494.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122686788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).