N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide

C32H31FN4O3 — CID 156906924

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2[nH]nc3ccccc23)cc1
InChIInChI=1S/C32H31FN4O3/c1-32(2,3)22-13-15-24(16-14-22)37(31(39)27-12-7-19-40-27)29(28-25-10-4-5-11-26(25)35-36-28)30(38)34-18-17-21-8-6-9-23(33)20-21/h4-16,19-20,29H,17-18H2,1-3H3,(H,34,38)(H,35,36)
InChIKeyZUNOFLMUUZVCFS-UHFFFAOYSA-N
MW538.62 g/mol
LogP6.34
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 156906924) has the molecular formula C32H31FN4O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide
PubChem CID156906924
Molecular FormulaC32H31FN4O3
Molecular Weight538.62 g/mol
Exact Mass538.24
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2[nH]nc3ccccc23)cc1
InChIInChI=1S/C32H31FN4O3/c1-32(2,3)22-13-15-24(16-14-22)37(31(39)27-12-7-19-40-27)29(28-25-10-4-5-11-26(25)35-36-28)30(38)34-18-17-21-8-6-9-23(33)20-21/h4-16,19-20,29H,17-18H2,1-3H3,(H,34,38)(H,35,36)
InChIKeyZUNOFLMUUZVCFS-UHFFFAOYSA-N
XLogP6.34
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide with MolForge

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Related Compounds

US10023564, Example 32
CID 118888920
US10023564, Example 35
CID 118888927
ALP-POS-02c6a514-9
CID 156906908
N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-5-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 53297485
ALP-POS-02c6a514-31
CID 156906916
ALP-POS-b0bc6a46-16
CID 156906944
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-furamide
CID 45225129
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[5-(4-methoxyphenyl)furan-2-carbonyl]amino]-1H-indazole-3-carboxamide
CID 127038570
3-[3-(2-Furylcarbonylamino)Phenyl]-1H-Indazole-5-Carboxamide
CID 22479833
N-[3-(4-fluorophenyl)-1H-indazol-5-yl]furan-2-carboxamide
CID 22479877
N-[2-(tert-butylamino)-2-oxo-1-(1H-pyrazol-4-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 51003637
N-(2-fluorophenyl)-3-(1-(furan-2-carbonyl)piperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 91628905

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide (CID 156906924) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2[nH]nc3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is ZUNOFLMUUZVCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3/c1-32(2,3)22-13-15-24(16-14-22)37(31(39)27-12-7-19-40-27)29(28-25-10-4-5-11-26(25)35-36-28)30(38)34-18-17-21-8-6-9-23(33)20-21/h4-16,19-20,29H,17-18H2,1-3H3,(H,34,38)(H,35,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(2H-indazol-3-yl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 156906924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).