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

C27H33Cl2N7O4 — CID 146504334

About 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

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 (PubChem CID 146504334) has the molecular formula C27H33Cl2N7O4 and a molecular weight of 590.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146504334
• Molecular Formula: C27H33Cl2N7O4
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.20
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CC(NC(=O)c2c(Cl)nc(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)n2C2CC(O)C(O)C2)C1
• InChI: InChI=1S/C27H33Cl2N7O4/c1-5-22(39)35-11-13(12-35)31-26(40)23-24(29)32-21(36(23)14-6-19(37)20(38)7-14)10-30-25-15-8-16(27(2,3)4)17(28)9-18(15)33-34-25/h5,8-9,13-14,19-20,37-38H,1,6-7,10-12H2,2-4H3,(H,31,40)(H2,30,33,34)
• InChIKey: IHOVDYVYOZQMKI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 148.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CC(NC(=O)c2c(Cl)nc(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)n2C2CC(O)C(O)C2)C1.

What is the InChIKey of 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?

The InChIKey is IHOVDYVYOZQMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N7O4/c1-5-22(39)35-11-13(12-35)31-26(40)23-24(29)32-21(36(23)14-6-19(37)20(38)7-14)10-30-25-15-8-16(27(2,3)4)17(28)9-18(15)33-34-25/h5,8-9,13-14,19-20,37-38H,1,6-7,10-12H2,2-4H3,(H,31,40)(H2,30,33,34).

What are the key properties of 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?

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 has a molecular weight of 590.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146504334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).