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

C23H22F6N6O2 — CID 169058673

IUPACmethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C23H22F6N6O2/c1-37-20(36)34-15-3-2-12-13(9-30-18(12)16(15)23(27,28)29)17-14(22(24,25)26)10-31-19(35-17)33-11-4-5-21(6-7-21)32-8-11/h2-3,9-11,30,32H,4-8H2,1H3,(H,34,36)(H,31,33,35)/t11-/m0/s1
InChIKeyPDHYEDWAMAUZFQ-NSHDSACASA-N
MW528.46 g/mol
LogP5.54
Rot. Bonds4

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

methyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (PubChem CID 169058673) has the molecular formula C23H22F6N6O2 and a molecular weight of 528.46 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-(trifluoromethyl)-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-(trifluoromethyl)-1H-indol-6-yl]carbamate
PubChem CID169058673
Molecular FormulaC23H22F6N6O2
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC Namemethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C23H22F6N6O2/c1-37-20(36)34-15-3-2-12-13(9-30-18(12)16(15)23(27,28)29)17-14(22(24,25)26)10-31-19(35-17)33-11-4-5-21(6-7-21)32-8-11/h2-3,9-11,30,32H,4-8H2,1H3,(H,34,36)(H,31,33,35)/t11-/m0/s1
InChIKeyPDHYEDWAMAUZFQ-NSHDSACASA-N
XLogP5.54
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethyl)-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-(trifluoromethyl)-1H-indol-6-yl]carbamate (CID 169058673) is methyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC5(CC5)NC4)ncc3C(F)(F)F)c[nH]c2c1C(F)(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-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The InChIKey is PDHYEDWAMAUZFQ-NSHDSACASA-N. The full InChI is InChI=1S/C23H22F6N6O2/c1-37-20(36)34-15-3-2-12-13(9-30-18(12)16(15)23(27,28)29)17-14(22(24,25)26)10-31-19(35-17)33-11-4-5-21(6-7-21)32-8-11/h2-3,9-11,30,32H,4-8H2,1H3,(H,34,36)(H,31,33,35)/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-(trifluoromethyl)-1H-indol-6-yl]carbamate?
methyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate has a molecular weight of 528.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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-(trifluoromethyl)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169058673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).