1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide

C24H25ClFN5O4 — CID 130300155

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300155) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 130300155
• Molecular Formula: C24H25ClFN5O4
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.16
• IUPAC Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC1(CN(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)COC1
• InChI: InChI=1S/C24H25ClFN5O4/c1-24(13-35-14-24)12-30(10-19(32)28-9-15-5-4-7-17(25)21(15)26)20(33)11-31-18-8-3-2-6-16(18)22(29-31)23(27)34/h2-8H,9-14H2,1H3,(H2,27,34)(H,28,32)
• InChIKey: JLTYJDQPVJIUPA-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130300155) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is CC1(CN(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)COC1.

What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is JLTYJDQPVJIUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-24(13-35-14-24)12-30(10-19(32)28-9-15-5-4-7-17(25)21(15)26)20(33)11-31-18-8-3-2-6-16(18)22(29-31)23(27)34/h2-8H,9-14H2,1H3,(H2,27,34)(H,28,32).

What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).