N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C31H30F3N3O7 — CID 53308727

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Oc2ccc(N(C(=O)c3ccco3)C(C(=O)NC(C)(C)C)c3cccnc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29N3O5.C2HF3O2/c1-29(2,3)31-27(33)26(20-8-6-16-30-19-20)32(28(34)25-11-7-17-36-25)21-12-14-22(15-13-21)37-24-10-5-9-23(18-24)35-4;3-2(4,5)1(6)7/h5-19,26H,1-4H3,(H,31,33);(H,6,7)
InChIKeyHAVIZOTVFKFTPX-UHFFFAOYSA-N
MW613.59 g/mol
LogP6.41
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53308727) has the molecular formula C31H30F3N3O7 and a molecular weight of 613.59 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53308727
Molecular FormulaC31H30F3N3O7
Molecular Weight613.59 g/mol
Exact Mass613.20
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Oc2ccc(N(C(=O)c3ccco3)C(C(=O)NC(C)(C)C)c3cccnc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29N3O5.C2HF3O2/c1-29(2,3)31-27(33)26(20-8-6-16-30-19-20)32(28(34)25-11-7-17-36-25)21-12-14-22(15-13-21)37-24-10-5-9-23(18-24)35-4;3-2(4,5)1(6)7/h5-19,26H,1-4H3,(H,31,33);(H,6,7)
InChIKeyHAVIZOTVFKFTPX-UHFFFAOYSA-N
XLogP6.41
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53308727) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(Oc2ccc(N(C(=O)c3ccco3)C(C(=O)NC(C)(C)C)c3cccnc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HAVIZOTVFKFTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5.C2HF3O2/c1-29(2,3)31-27(33)26(20-8-6-16-30-19-20)32(28(34)25-11-7-17-36-25)21-12-14-22(15-13-21)37-24-10-5-9-23(18-24)35-4;3-2(4,5)1(6)7/h5-19,26H,1-4H3,(H,31,33);(H,6,7).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.59 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53308727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).