[(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C32H46F2N6O6 — CID 130419160

IUPAC[(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Nc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)CC45CCN(C)CC5)[C@@H](OC(=O)C(C)C)[C@H]3OC(=O)C(C)C)ccc12
InChIInChI=1S/C32H46F2N6O6/c1-18(2)28(41)37-27-22-9-8-21(40(22)36-17-35-27)24-26(46-30(43)20(5)6)25(45-29(42)19(3)4)23(44-24)14-39-16-32(33,34)15-31(39)10-12-38(7)13-11-31/h8-9,17-20,23-26H,10-16H2,1-7H3,(H,35,36,37,41)/t23-,24+,25-,26+/m1/s1
InChIKeySLDKFIFCYTWUCZ-ZJSPYRCASA-N
MW648.75 g/mol
LogP3.70
Rot. Bonds9

About [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 130419160) has the molecular formula C32H46F2N6O6 and a molecular weight of 648.75 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID130419160
Molecular FormulaC32H46F2N6O6
Molecular Weight648.75 g/mol
Exact Mass648.34
IUPAC Name[(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Nc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)CC45CCN(C)CC5)[C@@H](OC(=O)C(C)C)[C@H]3OC(=O)C(C)C)ccc12
InChIInChI=1S/C32H46F2N6O6/c1-18(2)28(41)37-27-22-9-8-21(40(22)36-17-35-27)24-26(46-30(43)20(5)6)25(45-29(42)19(3)4)23(44-24)14-39-16-32(33,34)15-31(39)10-12-38(7)13-11-31/h8-9,17-20,23-26H,10-16H2,1-7H3,(H,35,36,37,41)/t23-,24+,25-,26+/m1/s1
InChIKeySLDKFIFCYTWUCZ-ZJSPYRCASA-N
XLogP3.70
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 130419160) is [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)Nc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)CC45CCN(C)CC5)[C@@H](OC(=O)C(C)C)[C@H]3OC(=O)C(C)C)ccc12.
What is the InChIKey of [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is SLDKFIFCYTWUCZ-ZJSPYRCASA-N. The full InChI is InChI=1S/C32H46F2N6O6/c1-18(2)28(41)37-27-22-9-8-21(40(22)36-17-35-27)24-26(46-30(43)20(5)6)25(45-29(42)19(3)4)23(44-24)14-39-16-32(33,34)15-31(39)10-12-38(7)13-11-31/h8-9,17-20,23-26H,10-16H2,1-7H3,(H,35,36,37,41)/t23-,24+,25-,26+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 648.75 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 130419160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).