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

C35H45FN8O4S — CID 167705662

IUPACN-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-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)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H45FN8O4S/c1-4-44-27(11-14-39-44)32(46)41-31(23-7-5-21(2)6-8-23)28(45)18-25-10-9-24(17-26(25)36)22(3)30(40-33(47)29-19-38-42-49-29)34(48)43-16-15-37-35(20-43)12-13-35/h9-11,14,17,19,21-23,30-31,37H,4-8,12-13,15-16,18,20H2,1-3H3,(H,40,47)(H,41,46)/t21?,22-,23?,30+,31-/m0/s1
InChIKeyUSGPRNRNWDNURB-WYQRAKMMSA-N
MW692.86 g/mol
LogP3.50
Rot. Bonds12

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

N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 167705662) has the molecular formula C35H45FN8O4S and a molecular weight of 692.86 g/mol. Its IUPAC name is N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID167705662
Molecular FormulaC35H45FN8O4S
Molecular Weight692.86 g/mol
Exact Mass692.33
IUPAC NameN-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-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)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H45FN8O4S/c1-4-44-27(11-14-39-44)32(46)41-31(23-7-5-21(2)6-8-23)28(45)18-25-10-9-24(17-26(25)36)22(3)30(40-33(47)29-19-38-42-49-29)34(48)43-16-15-37-35(20-43)12-13-35/h9-11,14,17,19,21-23,30-31,37H,4-8,12-13,15-16,18,20H2,1-3H3,(H,40,47)(H,41,46)/t21?,22-,23?,30+,31-/m0/s1
InChIKeyUSGPRNRNWDNURB-WYQRAKMMSA-N
XLogP3.50
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.86
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-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)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 167705662) is N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-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)N2CCNC3(CC3)C2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is USGPRNRNWDNURB-WYQRAKMMSA-N. The full InChI is InChI=1S/C35H45FN8O4S/c1-4-44-27(11-14-39-44)32(46)41-31(23-7-5-21(2)6-8-23)28(45)18-25-10-9-24(17-26(25)36)22(3)30(40-33(47)29-19-38-42-49-29)34(48)43-16-15-37-35(20-43)12-13-35/h9-11,14,17,19,21-23,30-31,37H,4-8,12-13,15-16,18,20H2,1-3H3,(H,40,47)(H,41,46)/t21?,22-,23?,30+,31-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 692.86 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(4,7-diazaspiro[2.5]octan-7-yl)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 167705662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).