[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C28H26ClF2N5O2 — CID 90376469

About [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 90376469) has the molecular formula C28H26ClF2N5O2 and a molecular weight of 538.00 g/mol. Its IUPAC name is [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• PubChem CID: 90376469
• Molecular Formula: C28H26ClF2N5O2
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.17
• IUPAC Name: [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
• SMILES: Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3C(Cc3cc(F)cc(F)c3)NC(=O)O)c21
• InChI: InChI=1S/C28H26ClF2N5O2/c1-28(2,3)10-9-18-5-6-19(20-7-8-21(29)23-25(20)36(4)35-26(23)32)24(33-18)22(34-27(37)38)13-15-11-16(30)14-17(31)12-15/h5-8,11-12,14,22,34H,13H2,1-4H3,(H2,32,35)(H,37,38)
• InChIKey: SOCAHNANPZLHPK-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The IUPAC name of [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 90376469) is [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

What is the SMILES notation for [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The canonical SMILES for [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3C(Cc3cc(F)cc(F)c3)NC(=O)O)c21.

What is the InChIKey of [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

The InChIKey is SOCAHNANPZLHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O2/c1-28(2,3)10-9-18-5-6-19(20-7-8-21(29)23-25(20)36(4)35-26(23)32)24(33-18)22(34-27(37)38)13-15-11-16(30)14-17(31)12-15/h5-8,11-12,14,22,34H,13H2,1-4H3,(H2,32,35)(H,37,38).

What are the key properties of [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?

[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 538.00 g/mol, XLogP of 6.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 90376469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).