N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide

C30H44FN7O4S — CID 167204970

IUPACN-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC[C@@H](CN2CC3(CCC(NS(=O)(=O)CC)CC3)C2)C1)C(C)C
InChIInChI=1S/C30H44FN7O4S/c1-5-38(21(3)4)29(39)25-15-23(31)7-8-26(25)42-28-27(32-20-33-34-28)37-14-11-22(17-37)16-36-18-30(19-36)12-9-24(10-13-30)35-43(40,41)6-2/h7-8,15,20-22,24,35H,5-6,9-14,16-19H2,1-4H3/t22-/m0/s1
InChIKeyFCKDHPTUIZIAFA-QFIPXVFZSA-N
MW617.79 g/mol
LogP3.68
Rot. Bonds11

About N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide

N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 167204970) has the molecular formula C30H44FN7O4S and a molecular weight of 617.79 g/mol. Its IUPAC name is N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
PubChem CID167204970
Molecular FormulaC30H44FN7O4S
Molecular Weight617.79 g/mol
Exact Mass617.32
IUPAC NameN-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC[C@@H](CN2CC3(CCC(NS(=O)(=O)CC)CC3)C2)C1)C(C)C
InChIInChI=1S/C30H44FN7O4S/c1-5-38(21(3)4)29(39)25-15-23(31)7-8-26(25)42-28-27(32-20-33-34-28)37-14-11-22(17-37)16-36-18-30(19-36)12-9-24(10-13-30)35-43(40,41)6-2/h7-8,15,20-22,24,35H,5-6,9-14,16-19H2,1-4H3/t22-/m0/s1
InChIKeyFCKDHPTUIZIAFA-QFIPXVFZSA-N
XLogP3.68
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 172794202
2-[[5-[(3S)-3-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150509
methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 176897773
tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 176897746
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 138611777
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid
CID 138611785
N-ethyl-5-fluoro-2-[[5-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176924916
5-fluoro-2-[4-[(3S)-3-[[7-(piperazin-1-ylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 166150609
2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 177306180
2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane
CID 167205219
N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 169225538
2-[[5-[2-[(3R)-1-amino-4-methylpentan-3-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 156531410

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide (CID 167204970) is N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC[C@@H](CN2CC3(CCC(NS(=O)(=O)CC)CC3)C2)C1)C(C)C.
What is the InChIKey of N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is FCKDHPTUIZIAFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H44FN7O4S/c1-5-38(21(3)4)29(39)25-15-23(31)7-8-26(25)42-28-27(32-20-33-34-28)37-14-11-22(17-37)16-36-18-30(19-36)12-9-24(10-13-30)35-43(40,41)6-2/h7-8,15,20-22,24,35H,5-6,9-14,16-19H2,1-4H3/t22-/m0/s1.
What are the key properties of N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide?
N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 617.79 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 167204970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).