5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

C27H31ClFN7O4 — CID 130299683

About 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299683) has the molecular formula C27H31ClFN7O4 and a molecular weight of 572.04 g/mol. Its IUPAC name is 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 130299683
• Molecular Formula: C27H31ClFN7O4
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.21
• IUPAC Name: 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC(C)(C)NC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
• InChI: InChI=1S/C27H31ClFN7O4/c1-27(2,3)33-26(40)32-16-7-10-20-18(11-16)24(25(30)39)34-36(20)14-22(38)35(17-8-9-17)13-21(37)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,39)(H,31,37)(H2,32,33,40)
• InChIKey: GMYHAAHBTSBLRX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 151.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299683) is 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)NC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.

What is the InChIKey of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is GMYHAAHBTSBLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN7O4/c1-27(2,3)33-26(40)32-16-7-10-20-18(11-16)24(25(30)39)34-36(20)14-22(38)35(17-8-9-17)13-21(37)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,39)(H,31,37)(H2,32,33,40).

What are the key properties of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?

5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 572.04 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).