N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide

C31H28F2N6O3 — CID 123825893

IUPACN-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(C(=O)N2CC(F)C2)ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C31H28F2N6O3/c1-42-27-15-21(30(41)39-17-24(33)18-39)6-12-26(27)37-31(34)38-28-13-7-22(16-35-28)20-4-10-25(11-5-20)36-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,24H,14,17-18H2,1H3,(H,36,40)(H3,34,35,37,38)
InChIKeyHNWYKPLWGOOION-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.93
Rot. Bonds8

About N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide

N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 123825893) has the molecular formula C31H28F2N6O3 and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID123825893
Molecular FormulaC31H28F2N6O3
Molecular Weight570.60 g/mol
Exact Mass570.22
IUPAC NameN-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(C(=O)N2CC(F)C2)ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C31H28F2N6O3/c1-42-27-15-21(30(41)39-17-24(33)18-39)6-12-26(27)37-31(34)38-28-13-7-22(16-35-28)20-4-10-25(11-5-20)36-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,24H,14,17-18H2,1H3,(H,36,40)(H3,34,35,37,38)
InChIKeyHNWYKPLWGOOION-UHFFFAOYSA-N
XLogP4.93
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[[amino-(2-methoxy-4-methylanilino)methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 123953601
4-[6-[[amino-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]methylidene]amino]-3-pyridinyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 129191658
N-[4-[5-(diaminomethylideneamino)pyrazin-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 123384692
2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 70650592
(2R)-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(3-fluorophenyl)propanamide
CID 86345952
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 70980322
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 66574816
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
2-(4-fluorophenyl)-N-(2-methoxypyrimidin-5-yl)acetamide
CID 71799750
1-[4-(aminomethyl)-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 104848502
(2R)-2-amino-N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-(2,2,2-trifluoroethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 71598664

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide (CID 123825893) is N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide is COc1cc(C(=O)N2CC(F)C2)ccc1N/C(N)=N/c1ccc(-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)cn1.
What is the InChIKey of N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HNWYKPLWGOOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O3/c1-42-27-15-21(30(41)39-17-24(33)18-39)6-12-26(27)37-31(34)38-28-13-7-22(16-35-28)20-4-10-25(11-5-20)36-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,24H,14,17-18H2,1H3,(H,36,40)(H3,34,35,37,38).
What are the key properties of N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 570.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[amino-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]methylidene]amino]-3-pyridinyl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 123825893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).