N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C36H47FN8O4S — CID 167705664

IUPACN-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)C3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H47FN8O4S/c1-5-45-28(12-15-39-45)33(47)41-32(24-8-6-22(2)7-9-24)29(46)19-26-11-10-25(18-27(26)37)23(3)31(40-34(48)30-20-38-42-50-30)35(49)44-17-16-43(4)36(21-44)13-14-36/h10-12,15,18,20,22-24,31-32H,5-9,13-14,16-17,19,21H2,1-4H3,(H,40,48)(H,41,47)/t22?,23-,24?,31+,32-/m0/s1
InChIKeyBSHZEAYBHREBSJ-BUAMCNHDSA-N
MW706.89 g/mol
LogP3.84
Rot. Bonds12

About N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 167705664) has the molecular formula C36H47FN8O4S and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID167705664
Molecular FormulaC36H47FN8O4S
Molecular Weight706.89 g/mol
Exact Mass706.34
IUPAC NameN-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)C3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C36H47FN8O4S/c1-5-45-28(12-15-39-45)33(47)41-32(24-8-6-22(2)7-9-24)29(46)19-26-11-10-25(18-27(26)37)23(3)31(40-34(48)30-20-38-42-50-30)35(49)44-17-16-43(4)36(21-44)13-14-36/h10-12,15,18,20,22-24,31-32H,5-9,13-14,16-17,19,21H2,1-4H3,(H,40,48)(H,41,47)/t22?,23-,24?,31+,32-/m0/s1
InChIKeyBSHZEAYBHREBSJ-BUAMCNHDSA-N
XLogP3.84
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.89
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

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Related Compounds

Navepdekinra
CID 154618426
3-(4-fluorophenyl)-1-methyl-N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide
CID 71796782
2-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-2-methyl-N-(2-phenylpropan-2-yl)propanamide
CID 67434932
N-[(2S,3S)-3-cyclohexyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxobutan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 154618082
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 154618124
2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
CID 154618143
2-ethyl-N-[(2S,3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154618187
N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[(2-cyclopropylacetyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618195
N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154618199
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide
CID 154618215
2-ethyl-N-[(2S,3R)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxo-3-phenylbutan-2-yl]pyrazole-3-carboxamide
CID 154618226
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618236

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 167705664) is N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)C3(CC3)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is BSHZEAYBHREBSJ-BUAMCNHDSA-N. The full InChI is InChI=1S/C36H47FN8O4S/c1-5-45-28(12-15-39-45)33(47)41-32(24-8-6-22(2)7-9-24)29(46)19-26-11-10-25(18-27(26)37)23(3)31(40-34(48)30-20-38-42-50-30)35(49)44-17-16-43(4)36(21-44)13-14-36/h10-12,15,18,20,22-24,31-32H,5-9,13-14,16-17,19,21H2,1-4H3,(H,40,48)(H,41,47)/t22?,23-,24?,31+,32-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 706.89 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 167705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).