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

C27H33ClFN7O4 — CID 158932124

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

5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 158932124) has the molecular formula C27H33ClFN7O4 and a molecular weight of 574.06 g/mol. Its IUPAC name is 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 158932124
• Molecular Formula: C27H33ClFN7O4
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.23
• IUPAC Name: 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)NC(C)(C)C)ccc21
• InChI: InChI=1S/C27H33ClFN7O4/c1-15(2)35(13-21(37)31-12-16-7-6-8-19(28)23(16)29)22(38)14-36-20-10-9-17(32-26(40)33-27(3,4)5)11-18(20)24(34-36)25(30)39/h6-11,15H,12-14H2,1-5H3,(H2,30,39)(H,31,37)(H2,32,33,40)
• InChIKey: YEVUGHDLWXNCRE-UHFFFAOYSA-N
• XLogP: 3.40
• 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	574.06
LogP ≤ 5	3.40
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]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (CID 158932124) is 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.

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

The canonical SMILES for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)NC(C)(C)C)ccc21.

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

The InChIKey is YEVUGHDLWXNCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O4/c1-15(2)35(13-21(37)31-12-16-7-6-8-19(28)23(16)29)22(38)14-36-20-10-9-17(32-26(40)33-27(3,4)5)11-18(20)24(34-36)25(30)39/h6-11,15H,12-14H2,1-5H3,(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]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?

5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 574.06 g/mol, XLogP of 3.40, 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]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 158932124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).