N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide

C35H46FN7O4S — CID 167652387

IUPACN-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnsc2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H46FN7O4S/c1-5-43-29(12-13-37-43)34(46)40-32(24-8-6-22(2)7-9-24)30(44)19-26-11-10-25(18-28(26)36)23(3)31(39-33(45)27-20-38-48-21-27)35(47)42-16-14-41(4)15-17-42/h10-13,18,20-24,31-32H,5-9,14-17,19H2,1-4H3,(H,39,45)(H,40,46)/t22?,23-,24?,31+,32-/m0/s1
InChIKeyLVYKZDVLLQTCLV-BUAMCNHDSA-N
MW679.86 g/mol
LogP3.91
Rot. Bonds12

About N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide

N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide (PubChem CID 167652387) has the molecular formula C35H46FN7O4S and a molecular weight of 679.86 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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
PubChem CID167652387
Molecular FormulaC35H46FN7O4S
Molecular Weight679.86 g/mol
Exact Mass679.33
IUPAC NameN-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnsc2)C(=O)N2CCN(C)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C35H46FN7O4S/c1-5-43-29(12-13-37-43)34(46)40-32(24-8-6-22(2)7-9-24)30(44)19-26-11-10-25(18-28(26)36)23(3)31(39-33(45)27-20-38-48-21-27)35(47)42-16-14-41(4)15-17-42/h10-13,18,20-24,31-32H,5-9,14-17,19H2,1-4H3,(H,39,45)(H,40,46)/t22?,23-,24?,31+,32-/m0/s1
InChIKeyLVYKZDVLLQTCLV-BUAMCNHDSA-N
XLogP3.91
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide with MolForge

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Related Compounds

US10183947, Example 39
CID 137426477
(2S,4R)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
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Navepdekinra
CID 154618426
N-Cyclohexyl-6-methyl-4-oxo-2-[4-(propan-2-YL)phenyl]-5-[(thiophen-2-YL)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272668
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
cis-(1R,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 122678119
N-[1-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 124188943
N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 129246107
trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 135306039
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
N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618126

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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide (CID 167652387) is N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Cc1ccc([C@H](C)[C@@H](NC(=O)c2cnsc2)C(=O)N2CCN(C)CC2)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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?
The InChIKey is LVYKZDVLLQTCLV-BUAMCNHDSA-N. The full InChI is InChI=1S/C35H46FN7O4S/c1-5-43-29(12-13-37-43)34(46)40-32(24-8-6-22(2)7-9-24)30(44)19-26-11-10-25(18-28(26)36)23(3)31(39-33(45)27-20-38-48-21-27)35(47)42-16-14-41(4)15-17-42/h10-13,18,20-24,31-32H,5-9,14-17,19H2,1-4H3,(H,39,45)(H,40,46)/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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide?
N-[(2R,3S)-3-[4-[(3S)-3-[(2-ethylpyrazole-3-carbonyl)amino]-3-(4-methylcyclohexyl)-2-oxopropyl]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide has a molecular weight of 679.86 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 167652387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).