N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C44H59N13O4 — CID 129072541

About N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 129072541) has the molecular formula C44H59N13O4 and a molecular weight of 834.04 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 129072541
• Molecular Formula: C44H59N13O4
• Molecular Weight: 834.04 g/mol
• Exact Mass: 833.48
• IUPAC Name: N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CC2CCN(CCN(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C44H59N13O4/c1-30-25-32(26-33-29-47-51-39(30)33)28-36(49-43(60)56-17-10-35(11-18-56)57-38-5-4-12-46-40(38)50-44(57)61)41(58)48-37(27-31-8-15-53(16-9-31)20-19-52(2)3)42(59)55-23-21-54(22-24-55)34-6-13-45-14-7-34/h4-7,12-14,25-26,29,31,35-37H,8-11,15-24,27-28H2,1-3H3,(H,47,51)(H,48,58)(H,49,60)(H,46,50,61)/t36-,37+/m1/s1
• InChIKey: UJUBRNFNBYNWEZ-AARKOHAPSA-N
• XLogP: 2.76
• TPSA: 183.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.04
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 129072541) is N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CC2CCN(CCN(C)C)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12.

What is the InChIKey of N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The InChIKey is UJUBRNFNBYNWEZ-AARKOHAPSA-N. The full InChI is InChI=1S/C44H59N13O4/c1-30-25-32(26-33-29-47-51-39(30)33)28-36(49-43(60)56-17-10-35(11-18-56)57-38-5-4-12-46-40(38)50-44(57)61)41(58)48-37(27-31-8-15-53(16-9-31)20-19-52(2)3)42(59)55-23-21-54(22-24-55)34-6-13-45-14-7-34/h4-7,12-14,25-26,29,31,35-37H,8-11,15-24,27-28H2,1-3H3,(H,47,51)(H,48,58)(H,49,60)(H,46,50,61)/t36-,37+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 834.04 g/mol, XLogP of 2.76, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 129072541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).