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

C23H23F5N6O3 — CID 169058661

IUPACmethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F
InChIInChI=1S/C23H23F5N6O3/c1-36-21(35)33-15-3-2-12-13(9-29-17(12)18(15)37-19(24)25)16-14(23(26,27)28)10-30-20(34-16)32-11-4-5-22(6-7-22)31-8-11/h2-3,9-11,19,29,31H,4-8H2,1H3,(H,33,35)(H,30,32,34)/t11-/m0/s1
InChIKeyDZNREWHEEPEPSN-NSHDSACASA-N
MW526.47 g/mol
LogP5.12
Rot. Bonds6

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

methyl 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 169058661) has the molecular formula C23H23F5N6O3 and a molecular weight of 526.47 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID169058661
Molecular FormulaC23H23F5N6O3
Molecular Weight526.47 g/mol
Exact Mass526.18
IUPAC Namemethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F
InChIInChI=1S/C23H23F5N6O3/c1-36-21(35)33-15-3-2-12-13(9-29-17(12)18(15)37-19(24)25)16-14(23(26,27)28)10-30-20(34-16)32-11-4-5-22(6-7-22)31-8-11/h2-3,9-11,19,29,31H,4-8H2,1H3,(H,33,35)(H,30,32,34)/t11-/m0/s1
InChIKeyDZNREWHEEPEPSN-NSHDSACASA-N
XLogP5.12
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 169058661) is methyl 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 methyl 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 methyl 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 COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F.
What is the InChIKey of methyl 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 DZNREWHEEPEPSN-NSHDSACASA-N. The full InChI is InChI=1S/C23H23F5N6O3/c1-36-21(35)33-15-3-2-12-13(9-29-17(12)18(15)37-19(24)25)16-14(23(26,27)28)10-30-20(34-16)32-11-4-5-22(6-7-22)31-8-11/h2-3,9-11,19,29,31H,4-8H2,1H3,(H,33,35)(H,30,32,34)/t11-/m0/s1.
What are the key properties of methyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate?
methyl 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 526.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 169058661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).