[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C28H29FN8O3 — CID 10437387

About [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 10437387) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

• Compound Name: [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• PubChem CID: 10437387
• Molecular Formula: C28H29FN8O3
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.23
• IUPAC Name: [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• SMILES: Cc1c(NC(=O)O[C@H]2CCN[C@H](CO)C2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
• InChI: InChI=1S/C28H29FN8O3/c1-17-24(35-28(39)40-23-7-8-30-22(11-23)15-38)14-37-26(17)27(31-16-33-37)34-21-5-6-25-19(10-21)12-32-36(25)13-18-3-2-4-20(29)9-18/h2-6,9-10,12,14,16,22-23,30,38H,7-8,11,13,15H2,1H3,(H,35,39)(H,31,33,34)/t22-,23-/m0/s1
• InChIKey: AKHOEUOTDHBUKQ-GOTSBHOMSA-N
• XLogP: 3.98
• TPSA: 130.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The IUPAC name of [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 10437387) is [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

What is the SMILES notation for [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The canonical SMILES for [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is Cc1c(NC(=O)O[C@H]2CCN[C@H](CO)C2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.

What is the InChIKey of [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The InChIKey is AKHOEUOTDHBUKQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-17-24(35-28(39)40-23-7-8-30-22(11-23)15-38)14-37-26(17)27(31-16-33-37)34-21-5-6-25-19(10-21)12-32-36(25)13-18-3-2-4-20(29)9-18/h2-6,9-10,12,14,16,22-23,30,38H,7-8,11,13,15H2,1H3,(H,35,39)(H,31,33,34)/t22-,23-/m0/s1.

What are the key properties of [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 544.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 10437387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).