2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid

C25H29ClFN5O4 — CID 138636320

About 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid

2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid (PubChem CID 138636320) has the molecular formula C25H29ClFN5O4 and a molecular weight of 517.99 g/mol. Its IUPAC name is 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid
• PubChem CID: 138636320
• Molecular Formula: C25H29ClFN5O4
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid
• SMILES: CC(C)CC(C)NCC(=O)NCc1c(NC(=O)c2nn(CC(=O)O)c3ccccc23)ccc(Cl)c1F
• InChI: InChI=1S/C25H29ClFN5O4/c1-14(2)10-15(3)28-12-21(33)29-11-17-19(9-8-18(26)23(17)27)30-25(36)24-16-6-4-5-7-20(16)32(31-24)13-22(34)35/h4-9,14-15,28H,10-13H2,1-3H3,(H,29,33)(H,30,36)(H,34,35)
• InChIKey: XZOCBHKTWNZHKG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid (CID 138636320) is 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid is CC(C)CC(C)NCC(=O)NCc1c(NC(=O)c2nn(CC(=O)O)c3ccccc23)ccc(Cl)c1F.

What is the InChIKey of 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?

The InChIKey is XZOCBHKTWNZHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O4/c1-14(2)10-15(3)28-12-21(33)29-11-17-19(9-8-18(26)23(17)27)30-25(36)24-16-6-4-5-7-20(16)32(31-24)13-22(34)35/h4-9,14-15,28H,10-13H2,1-3H3,(H,29,33)(H,30,36)(H,34,35).

What are the key properties of 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?

2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid has a molecular weight of 517.99 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-chloro-3-fluoro-2-[[[2-(4-methylpentan-2-ylamino)acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid is sourced from PubChem (CID 138636320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).