1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C32H39FN10O3 — CID 178129541

About 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178129541) has the molecular formula C32H39FN10O3 and a molecular weight of 630.73 g/mol. Its IUPAC name is 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178129541
• Molecular Formula: C32H39FN10O3
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.32
• IUPAC Name: 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(N2CC[C@H](CN3CCN(c4cc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)C2)c(-c2cnn(C)c2)cc1N
• InChI: InChI=1S/C32H39FN10O3/c1-38-19-21(16-35-38)22-13-25(34)29(46-3)15-27(22)42-6-4-20(18-42)17-40-8-10-41(11-9-40)28-14-26-23(12-24(28)33)31(37-39(26)2)43-7-5-30(44)36-32(43)45/h12-16,19-20H,4-11,17-18,34H2,1-3H3,(H,36,44,45)/t20-/m1/s1
• InChIKey: SJMJRIANTXSCQX-HXUWFJFHSA-N
• XLogP: 2.80
• TPSA: 130.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 178129541) is 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(N2CC[C@H](CN3CCN(c4cc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)C2)c(-c2cnn(C)c2)cc1N.

What is the InChIKey of 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is SJMJRIANTXSCQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H39FN10O3/c1-38-19-21(16-35-38)22-13-25(34)29(46-3)15-27(22)42-6-4-20(18-42)17-40-8-10-41(11-9-40)28-14-26-23(12-24(28)33)31(37-39(26)2)43-7-5-30(44)36-32(43)45/h12-16,19-20H,4-11,17-18,34H2,1-3H3,(H,36,44,45)/t20-/m1/s1.

What are the key properties of 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 630.73 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[(3R)-1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178129541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).