6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid

C32H33FN8O5 — CID 126623767

IUPAC6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccc(C(=O)O)cn3)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H33FN8O5/c1-18(42)30-25-11-20(22-14-34-19(2)35-15-22)3-5-26(25)41(38-30)17-29(43)40-16-23(33)12-27(40)31(44)37-24-7-9-39(10-8-24)28-6-4-21(13-36-28)32(45)46/h3-6,11,13-15,23-24,27H,7-10,12,16-17H2,1-2H3,(H,37,44)(H,45,46)/t23-,27+/m1/s1
InChIKeyNGQJULXZKMUITQ-KCWPFWIISA-N
MW628.67 g/mol
LogP2.82
Rot. Bonds8

About 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid

6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 126623767) has the molecular formula C32H33FN8O5 and a molecular weight of 628.67 g/mol. Its IUPAC name is 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID126623767
Molecular FormulaC32H33FN8O5
Molecular Weight628.67 g/mol
Exact Mass628.26
IUPAC Name6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccc(C(=O)O)cn3)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H33FN8O5/c1-18(42)30-25-11-20(22-14-34-19(2)35-15-22)3-5-26(25)41(38-30)17-29(43)40-16-23(33)12-27(40)31(44)37-24-7-9-39(10-8-24)28-6-4-21(13-36-28)32(45)46/h3-6,11,13-15,23-24,27H,7-10,12,16-17H2,1-2H3,(H,37,44)(H,45,46)/t23-,27+/m1/s1
InChIKeyNGQJULXZKMUITQ-KCWPFWIISA-N
XLogP2.82
TPSA163.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid (CID 126623767) is 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccc(C(=O)O)cn3)CC2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NGQJULXZKMUITQ-KCWPFWIISA-N. The full InChI is InChI=1S/C32H33FN8O5/c1-18(42)30-25-11-20(22-14-34-19(2)35-15-22)3-5-26(25)41(38-30)17-29(43)40-16-23(33)12-27(40)31(44)37-24-7-9-39(10-8-24)28-6-4-21(13-36-28)32(45)46/h3-6,11,13-15,23-24,27H,7-10,12,16-17H2,1-2H3,(H,37,44)(H,45,46)/t23-,27+/m1/s1.
What are the key properties of 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid?
6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 628.67 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126623767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).