3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

C27H21ClF2N4O3 — CID 123730351

IUPAC3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1
InChIInChI=1S/C27H21ClF2N4O3/c28-22-11-19(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)9-20-10-21(37-25(20)22)13-33-24(35)8-2-16-1-7-23(31)32-12-16/h1-12H,13-15H2,(H2,31,32)(H,33,35)
InChIKeyBJKSZODITCHQPY-UHFFFAOYSA-N
MW522.94 g/mol
LogP5.15
Rot. Bonds6

About 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123730351) has the molecular formula C27H21ClF2N4O3 and a molecular weight of 522.94 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123730351
Molecular FormulaC27H21ClF2N4O3
Molecular Weight522.94 g/mol
Exact Mass522.13
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1
InChIInChI=1S/C27H21ClF2N4O3/c28-22-11-19(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)9-20-10-21(37-25(20)22)13-33-24(35)8-2-16-1-7-23(31)32-12-16/h1-12H,13-15H2,(H2,31,32)(H,33,35)
InChIKeyBJKSZODITCHQPY-UHFFFAOYSA-N
XLogP5.15
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123730351) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(Cl)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is BJKSZODITCHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N4O3/c28-22-11-19(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)9-20-10-21(37-25(20)22)13-33-24(35)8-2-16-1-7-23(31)32-12-16/h1-12H,13-15H2,(H2,31,32)(H,33,35).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 522.94 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123730351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).