5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide

C24H27ClN4O3 — CID 163767009

IUPAC5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)o2)C1
InChIInChI=1S/C24H27ClN4O3/c1-5-22(30)29-12-14(13-29)26-23(31)21-9-7-15(32-21)6-8-19-16-10-17(24(2,3)4)18(25)11-20(16)28-27-19/h5,7,9-11,14H,1,6,8,12-13H2,2-4H3,(H,26,31)(H,27,28)
InChIKeyMDEJBIXDHQGKEI-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.02
Rot. Bonds6

About 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide

5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide (PubChem CID 163767009) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
PubChem CID163767009
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)o2)C1
InChIInChI=1S/C24H27ClN4O3/c1-5-22(30)29-12-14(13-29)26-23(31)21-9-7-15(32-21)6-8-19-16-10-17(24(2,3)4)18(25)11-20(16)28-27-19/h5,7,9-11,14H,1,6,8,12-13H2,2-4H3,(H,26,31)(H,27,28)
InChIKeyMDEJBIXDHQGKEI-UHFFFAOYSA-N
XLogP4.02
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-cyclopent-3-en-1-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 163998303
5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
CID 165387765
2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-(difluoromethyl)-3-propan-2-yl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 163647556
2-[1-(5-tert-butyl-6-chloro-2H-indazol-3-yl)propan-2-yl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 163418504
1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
CID 163436707
2-[2-(5-tert-butyl-6-chloro-2H-pyrazolo[4,3-b]pyridin-3-yl)ethyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 163868238
1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-chloro-3-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]imidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
CID 163904433
2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-(3,4-dihydroxycyclopentyl)-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 146504334
2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide
CID 151194634
N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide
CID 154873672
2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide
CID 156745644
2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 156745677

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide (CID 163767009) is 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide is C=CC(=O)N1CC(NC(=O)c2ccc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)o2)C1.
What is the InChIKey of 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
The InChIKey is MDEJBIXDHQGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-5-22(30)29-12-14(13-29)26-23(31)21-9-7-15(32-21)6-8-19-16-10-17(24(2,3)4)18(25)11-20(16)28-27-19/h5,7,9-11,14H,1,6,8,12-13H2,2-4H3,(H,26,31)(H,27,28).
What are the key properties of 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide?
5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide is sourced from PubChem (CID 163767009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).