4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone

C47H52Cl4N12O5 — CID 159418087

About 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone

4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 159418087) has the molecular formula C47H52Cl4N12O5 and a molecular weight of 1006.82 g/mol. Its IUPAC name is 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 159418087
• Molecular Formula: C47H52Cl4N12O5
• Molecular Weight: 1006.82 g/mol
• Exact Mass: 1004.29
• IUPAC Name: 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: CN1CCN(C(=O)c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CNc3cc(Cl)cc(Cl)c3)C2)CC1.O=C(O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
• InChI: InChI=1S/C26H31Cl2N7O2.C21H21Cl2N5O3/c1-33-7-9-34(10-8-33)26(37)22-14-31-25-21(4-5-29-25)24(22)32-19-3-2-6-35(16-19)23(36)15-30-20-12-17(27)11-18(28)13-20;22-12-6-13(23)8-15(7-12)25-10-18(29)28-5-1-2-14(11-28)27-19-16-3-4-24-20(16)26-9-17(19)21(30)31/h4-5,11-14,19,30H,2-3,6-10,15-16H2,1H3,(H2,29,31,32);3-4,6-9,14,25H,1-2,5,10-11H2,(H,30,31)(H2,24,26,27)/t19-;14-/m11/s1
• InChIKey: LPKMVSFPIZSYLV-VDVHZWIJSA-N
• XLogP: 7.86
• TPSA: 206.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.82
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone (CID 159418087) is 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone is CN1CCN(C(=O)c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CNc3cc(Cl)cc(Cl)c3)C2)CC1.O=C(O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.

What is the InChIKey of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is LPKMVSFPIZSYLV-VDVHZWIJSA-N. The full InChI is InChI=1S/C26H31Cl2N7O2.C21H21Cl2N5O3/c1-33-7-9-34(10-8-33)26(37)22-14-31-25-21(4-5-29-25)24(22)32-19-3-2-6-35(16-19)23(36)15-30-20-12-17(27)11-18(28)13-20;22-12-6-13(23)8-15(7-12)25-10-18(29)28-5-1-2-14(11-28)27-19-16-3-4-24-20(16)26-9-17(19)21(30)31/h4-5,11-14,19,30H,2-3,6-10,15-16H2,1H3,(H2,29,31,32);3-4,6-9,14,25H,1-2,5,10-11H2,(H,30,31)(H2,24,26,27)/t19-;14-/m11/s1.

What are the key properties of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 1006.82 g/mol, XLogP of 7.86, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-(3,5-dichloroanilino)-1-[(3R)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 159418087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).