1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone

C38H42Cl2N6O4 — CID 170696313

About 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone (PubChem CID 170696313) has the molecular formula C38H42Cl2N6O4 and a molecular weight of 717.70 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
• PubChem CID: 170696313
• Molecular Formula: C38H42Cl2N6O4
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.26
• IUPAC Name: 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CN[C@@H]5CCN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN[C@H]1CCN(C(C)=O)C1
• InChI: InChI=1S/C38H42Cl2N6O4/c1-23(47)45-16-13-28(21-45)42-19-26-9-8-25(18-34(26)49-3)37-36(40)31(12-15-41-37)30-6-5-7-32(35(30)39)33-11-10-27(38(44-33)50-4)20-43-29-14-17-46(22-29)24(2)48/h5-12,15,18,28-29,42-43H,13-14,16-17,19-22H2,1-4H3/t28-,29+/m0/s1
• InChIKey: XHVMAQBFMGJRDM-URLMMPGGSA-N
• XLogP: 6.22
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone (CID 170696313) is 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN[C@@H]5CCN(C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN[C@H]1CCN(C(C)=O)C1.

What is the InChIKey of 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone?

The InChIKey is XHVMAQBFMGJRDM-URLMMPGGSA-N. The full InChI is InChI=1S/C38H42Cl2N6O4/c1-23(47)45-16-13-28(21-45)42-19-26-9-8-25(18-34(26)49-3)37-36(40)31(12-15-41-37)30-6-5-7-32(35(30)39)33-11-10-27(38(44-33)50-4)20-43-29-14-17-46(22-29)24(2)48/h5-12,15,18,28-29,42-43H,13-14,16-17,19-22H2,1-4H3/t28-,29+/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone?

1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone has a molecular weight of 717.70 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[4-[3-[5-[[[(3R)-1-acetylpyrrolidin-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170696313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).