N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide

C28H33ClFN7O4 — CID 139523472

About N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide (PubChem CID 139523472) has the molecular formula C28H33ClFN7O4 and a molecular weight of 586.07 g/mol. Its IUPAC name is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide
• PubChem CID: 139523472
• Molecular Formula: C28H33ClFN7O4
• Molecular Weight: 586.07 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide
• SMILES: CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCNCC3)cc12
• InChI: InChI=1S/C28H33ClFN7O4/c1-17(38)27-21-13-19(33-28(41)35-11-9-31-10-12-35)5-8-23(21)37(34-27)16-25(40)36(20-6-7-20)15-24(39)32-14-18-3-2-4-22(29)26(18)30/h2-5,8,13,17,20,31,38H,6-7,9-12,14-16H2,1H3,(H,32,39)(H,33,41)
• InChIKey: WFAFXQPRDUPMSD-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 131.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.07
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide (CID 139523472) is N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide is CC(O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCNCC3)cc12.

What is the InChIKey of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide?

The InChIKey is WFAFXQPRDUPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN7O4/c1-17(38)27-21-13-19(33-28(41)35-11-9-31-10-12-35)5-8-23(21)37(34-27)16-25(40)36(20-6-7-20)15-24(39)32-14-18-3-2-4-22(29)26(18)30/h2-5,8,13,17,20,31,38H,6-7,9-12,14-16H2,1H3,(H,32,39)(H,33,41).

What are the key properties of N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide?

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide has a molecular weight of 586.07 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-(1-hydroxyethyl)indazol-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 139523472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).