ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate

C24H25F5N6O3 — CID 169058716

About ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate

ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate (PubChem CID 169058716) has the molecular formula C24H25F5N6O3 and a molecular weight of 540.49 g/mol. Its IUPAC name is ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate
• PubChem CID: 169058716
• Molecular Formula: C24H25F5N6O3
• Molecular Weight: 540.49 g/mol
• Exact Mass: 540.19
• IUPAC Name: ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate
• SMILES: CCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F
• InChI: InChI=1S/C24H25F5N6O3/c1-2-37-22(36)34-16-4-3-13-14(10-30-18(13)19(16)38-20(25)26)17-15(24(27,28)29)11-31-21(35-17)33-12-5-6-23(7-8-23)32-9-12/h3-4,10-12,20,30,32H,2,5-9H2,1H3,(H,34,36)(H,31,33,35)/t12-/m0/s1
• InChIKey: NRLGADJMUGYLMI-LBPRGKRZSA-N
• XLogP: 5.51
• TPSA: 113.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate?

The IUPAC name of ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate (CID 169058716) is ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate.

What is the SMILES notation for ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate?

The canonical SMILES for ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate is CCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F.

What is the InChIKey of ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate?

The InChIKey is NRLGADJMUGYLMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H25F5N6O3/c1-2-37-22(36)34-16-4-3-13-14(10-30-18(13)19(16)38-20(25)26)17-15(24(27,28)29)11-31-21(35-17)33-12-5-6-23(7-8-23)32-9-12/h3-4,10-12,20,30,32H,2,5-9H2,1H3,(H,34,36)(H,31,33,35)/t12-/m0/s1.

What are the key properties of ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate?

ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate has a molecular weight of 540.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169058716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).