4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol

C44H50F6N8O6S2 — CID 162594595

IUPAC4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol
SMILESCC(C)[C@H](Nc1ncc(C(C)(O)CCS(=O)(=O)c2ccc3cc4n(c3c2)CCN(c2ncc(C(C)(C)O)c(C(F)(F)F)n2)[C@@H]4C(C)C)c(C(F)(F)F)n1)c1cc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C44H50F6N8O6S2/c1-23(2)35(32-17-25-9-11-27(65(8,61)62)19-31(25)53-32)54-39-51-22-30(38(55-39)44(48,49)50)42(7,60)13-16-66(63,64)28-12-10-26-18-34-36(24(3)4)58(15-14-57(34)33(26)20-28)40-52-21-29(41(5,6)59)37(56-40)43(45,46)47/h9-12,17-24,35-36,53,59-60H,13-16H2,1-8H3,(H,51,54,55)/t35-,36+,42?/m0/s1
InChIKeyUCCRQIVIGXOLIA-CGUBYKDBSA-N
MW965.06 g/mol
LogP8.47
Rot. Bonds13

About 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol

4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol (PubChem CID 162594595) has the molecular formula C44H50F6N8O6S2 and a molecular weight of 965.06 g/mol. Its IUPAC name is 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol.

Molecular Properties

Compound Name4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol
PubChem CID162594595
Molecular FormulaC44H50F6N8O6S2
Molecular Weight965.06 g/mol
Exact Mass964.32
IUPAC Name4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol
SMILESCC(C)[C@H](Nc1ncc(C(C)(O)CCS(=O)(=O)c2ccc3cc4n(c3c2)CCN(c2ncc(C(C)(C)O)c(C(F)(F)F)n2)[C@@H]4C(C)C)c(C(F)(F)F)n1)c1cc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C44H50F6N8O6S2/c1-23(2)35(32-17-25-9-11-27(65(8,61)62)19-31(25)53-32)54-39-51-22-30(38(55-39)44(48,49)50)42(7,60)13-16-66(63,64)28-12-10-26-18-34-36(24(3)4)58(15-14-57(34)33(26)20-28)40-52-21-29(41(5,6)59)37(56-40)43(45,46)47/h9-12,17-24,35-36,53,59-60H,13-16H2,1-8H3,(H,51,54,55)/t35-,36+,42?/m0/s1
InChIKeyUCCRQIVIGXOLIA-CGUBYKDBSA-N
XLogP8.47
TPSA196.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.06
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol?
The IUPAC name of 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol (CID 162594595) is 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol.
What is the SMILES notation for 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol?
The canonical SMILES for 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol is CC(C)[C@H](Nc1ncc(C(C)(O)CCS(=O)(=O)c2ccc3cc4n(c3c2)CCN(c2ncc(C(C)(C)O)c(C(F)(F)F)n2)[C@@H]4C(C)C)c(C(F)(F)F)n1)c1cc2ccc(S(C)(=O)=O)cc2[nH]1.
What is the InChIKey of 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol?
The InChIKey is UCCRQIVIGXOLIA-CGUBYKDBSA-N. The full InChI is InChI=1S/C44H50F6N8O6S2/c1-23(2)35(32-17-25-9-11-27(65(8,61)62)19-31(25)53-32)54-39-51-22-30(38(55-39)44(48,49)50)42(7,60)13-16-66(63,64)28-12-10-26-18-34-36(24(3)4)58(15-14-57(34)33(26)20-28)40-52-21-29(41(5,6)59)37(56-40)43(45,46)47/h9-12,17-24,35-36,53,59-60H,13-16H2,1-8H3,(H,51,54,55)/t35-,36+,42?/m0/s1.
What are the key properties of 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol?
4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol has a molecular weight of 965.06 g/mol, XLogP of 8.47, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-7-yl]sulfonyl]-2-[2-[[(1S)-2-methyl-1-(6-methylsulfonyl-1H-indol-2-yl)propyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-ol is sourced from PubChem (CID 162594595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).