ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate

C26H33FN12O3 — CID 59436428

About ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate

ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 59436428) has the molecular formula C26H33FN12O3 and a molecular weight of 580.63 g/mol. Its IUPAC name is ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 59436428
• Molecular Formula: C26H33FN12O3
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.28
• IUPAC Name: ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate
• SMILES: CCOC(=O)N[C@H]1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)C1
• InChI: InChI=1S/C26H33FN12O3/c1-2-42-26(41)30-17-4-3-9-38(14-17)24-33-23(32-20-11-18(36-37-20)15-5-6-15)34-25(35-24)39-13-16(27)10-19(39)22(40)31-21-12-28-7-8-29-21/h7-8,11-12,15-17,19H,2-6,9-10,13-14H2,1H3,(H,30,41)(H,29,31,40)(H2,32,33,34,35,36,37)/t16-,17+,19+/m1/s1
• InChIKey: BGUDXGWXKGBXDI-AOIWGVFYSA-N
• XLogP: 2.28
• TPSA: 179.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate (CID 59436428) is ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate is CCOC(=O)N[C@H]1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3cnccn3)n2)C1.

What is the InChIKey of ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is BGUDXGWXKGBXDI-AOIWGVFYSA-N. The full InChI is InChI=1S/C26H33FN12O3/c1-2-42-26(41)30-17-4-3-9-38(14-17)24-33-23(32-20-11-18(36-37-20)15-5-6-15)34-25(35-24)39-13-16(27)10-19(39)22(40)31-21-12-28-7-8-29-21/h7-8,11-12,15-17,19H,2-6,9-10,13-14H2,1H3,(H,30,41)(H,29,31,40)(H2,32,33,34,35,36,37)/t16-,17+,19+/m1/s1.

What are the key properties of ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate?

ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 580.63 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(3S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[(2S,4R)-4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 59436428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).