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

C25H31ClN6O2 — CID 163418504

IUPAC2-[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
SMILESC=CC(=O)N1CC(NC(=O)c2cnc(C(C)Cc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C)C1
InChIInChI=1S/C25H31ClN6O2/c1-7-22(33)32-12-15(13-32)28-24(34)21-11-27-23(31(21)6)14(2)8-19-16-9-17(25(3,4)5)18(26)10-20(16)30-29-19/h7,9-11,14-15H,1,8,12-13H2,2-6H3,(H,28,34)(H,29,30)
InChIKeyAGMAJHQXGHCNAK-UHFFFAOYSA-N
MW483.02 g/mol
LogP3.72
Rot. Bonds6

About 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

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 (PubChem CID 163418504) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163418504
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name2-[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
SMILESC=CC(=O)N1CC(NC(=O)c2cnc(C(C)Cc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C)C1
InChIInChI=1S/C25H31ClN6O2/c1-7-22(33)32-12-15(13-32)28-24(34)21-11-27-23(31(21)6)14(2)8-19-16-9-17(25(3,4)5)18(26)10-20(16)30-29-19/h7,9-11,14-15H,1,8,12-13H2,2-6H3,(H,28,34)(H,29,30)
InChIKeyAGMAJHQXGHCNAK-UHFFFAOYSA-N
XLogP3.72
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 53.72
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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Related Compounds

5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
CID 163767009
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
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-[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
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-[[(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-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 156745677
5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
CID 165387765
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
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-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide
CID 156745644
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(NC(=O)c2cnc(C(C)Cc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C)C1.
What is the InChIKey of 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?
The InChIKey is AGMAJHQXGHCNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-7-22(33)32-12-15(13-32)28-24(34)21-11-27-23(31(21)6)14(2)8-19-16-9-17(25(3,4)5)18(26)10-20(16)30-29-19/h7,9-11,14-15H,1,8,12-13H2,2-6H3,(H,28,34)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 483.02 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163418504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).