N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C35H45FN8O5S — CID 162024896

IUPACN-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2COC2)C(=O)Cc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C35H45FN8O5S/c1-21-4-6-23(7-5-21)32(40-33(46)28-10-11-38-44(28)26-19-49-20-26)29(45)17-25-9-8-24(16-27(25)36)22(2)31(39-34(47)30-18-37-41-50-30)35(48)43-14-12-42(3)13-15-43/h8-11,16,18,21-23,26,31-32H,4-7,12-15,17,19-20H2,1-3H3,(H,39,47)(H,40,46)/t21?,22-,23?,31+,32-/m0/s1
InChIKeyZVUCSUCIFFLOGI-PZJVHSJKSA-N
MW708.86 g/mol
LogP2.86
Rot. Bonds12

About N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 162024896) has the molecular formula C35H45FN8O5S and a molecular weight of 708.86 g/mol. Its IUPAC name is N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID162024896
Molecular FormulaC35H45FN8O5S
Molecular Weight708.86 g/mol
Exact Mass708.32
IUPAC NameN-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2ccnn2C2COC2)C(=O)Cc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1
InChIInChI=1S/C35H45FN8O5S/c1-21-4-6-23(7-5-21)32(40-33(46)28-10-11-38-44(28)26-19-49-20-26)29(45)17-25-9-8-24(16-27(25)36)22(2)31(39-34(47)30-18-37-41-50-30)35(48)43-14-12-42(3)13-15-43/h8-11,16,18,21-23,26,31-32H,4-7,12-15,17,19-20H2,1-3H3,(H,39,47)(H,40,46)/t21?,22-,23?,31+,32-/m0/s1
InChIKeyZVUCSUCIFFLOGI-PZJVHSJKSA-N
XLogP2.86
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 162024896) is N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CC1CCC([C@H](NC(=O)c2ccnn2C2COC2)C(=O)Cc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.
What is the InChIKey of N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is ZVUCSUCIFFLOGI-PZJVHSJKSA-N. The full InChI is InChI=1S/C35H45FN8O5S/c1-21-4-6-23(7-5-21)32(40-33(46)28-10-11-38-44(28)26-19-49-20-26)29(45)17-25-9-8-24(16-27(25)36)22(2)31(39-34(47)30-18-37-41-50-30)35(48)43-14-12-42(3)13-15-43/h8-11,16,18,21-23,26,31-32H,4-7,12-15,17,19-20H2,1-3H3,(H,39,47)(H,40,46)/t21?,22-,23?,31+,32-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 708.86 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[3-fluoro-4-[(3S)-3-(4-methylcyclohexyl)-3-[[2-(oxetan-3-yl)pyrazole-3-carbonyl]amino]-2-oxopropyl]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 162024896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).