3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide

C30H26F5N5O3 — CID 123172592

IUPAC3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H26F5N5O3/c31-29(32)8-11-40(12-9-29)28(42)19-3-4-24(38-17-19)20-13-21-14-22(43-27(21)23(15-20)30(33,34)35)7-10-37-26(41)6-2-18-1-5-25(36)39-16-18/h1-6,13-17H,7-12H2,(H2,36,39)(H,37,41)
InChIKeyBIFFPQZBANUHBR-UHFFFAOYSA-N
MW599.56 g/mol
LogP5.73
Rot. Bonds7

About 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide (PubChem CID 123172592) has the molecular formula C30H26F5N5O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide
PubChem CID123172592
Molecular FormulaC30H26F5N5O3
Molecular Weight599.56 g/mol
Exact Mass599.20
IUPAC Name3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H26F5N5O3/c31-29(32)8-11-40(12-9-29)28(42)19-3-4-24(38-17-19)20-13-21-14-22(43-27(21)23(15-20)30(33,34)35)7-10-37-26(41)6-2-18-1-5-25(36)39-16-18/h1-6,13-17H,7-12H2,(H2,36,39)(H,37,41)
InChIKeyBIFFPQZBANUHBR-UHFFFAOYSA-N
XLogP5.73
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide (CID 123172592) is 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide?
The InChIKey is BIFFPQZBANUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N5O3/c31-29(32)8-11-40(12-9-29)28(42)19-3-4-24(38-17-19)20-13-21-14-22(43-27(21)23(15-20)30(33,34)35)7-10-37-26(41)6-2-18-1-5-25(36)39-16-18/h1-6,13-17H,7-12H2,(H2,36,39)(H,37,41).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide has a molecular weight of 599.56 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[2-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 123172592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).