tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate

C28H30FN9O2 — CID 160949470

About tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate

tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate (PubChem CID 160949470) has the molecular formula C28H30FN9O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate
• PubChem CID: 160949470
• Molecular Formula: C28H30FN9O2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate
• SMILES: Cc1ncc(Nc2nc(N[C@H](c3ccccn3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1
• InChI: InChI=1S/C28H30FN9O2/c1-17(12-24(39)40-28(3,4)5)25(22-8-6-7-9-31-22)36-27-21(29)13-19(15-30)26(37-27)35-20-14-23(18(2)32-16-20)38-33-10-11-34-38/h6-11,13-14,16-17,25H,12H2,1-5H3,(H2,35,36,37)/t17-,25+/m1/s1
• InChIKey: SVOHHKIOCJITDE-NSYGIPOTSA-N
• XLogP: 5.04
• TPSA: 143.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?

The IUPAC name of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate (CID 160949470) is tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate.

What is the SMILES notation for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?

The canonical SMILES for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate is Cc1ncc(Nc2nc(N[C@H](c3ccccn3)[C@H](C)CC(=O)OC(C)(C)C)c(F)cc2C#N)cc1-n1nccn1.

What is the InChIKey of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?

The InChIKey is SVOHHKIOCJITDE-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H30FN9O2/c1-17(12-24(39)40-28(3,4)5)25(22-8-6-7-9-31-22)36-27-21(29)13-19(15-30)26(37-27)35-20-14-23(18(2)32-16-20)38-33-10-11-34-38/h6-11,13-14,16-17,25H,12H2,1-5H3,(H2,35,36,37)/t17-,25+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate?

tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate has a molecular weight of 543.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]-3-methyl-4-pyridin-2-ylbutanoate is sourced from PubChem (CID 160949470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).