N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

C34H46FN9O4S — CID 154677541

IUPACN-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C34H46FN9O4S/c1-21(2)44-27(13-14-37-44)30(45)40-34(4,24-9-7-6-8-10-24)33(48)38-26-12-11-23(19-25(26)35)22(3)29(39-31(46)28-20-36-41-49-28)32(47)43-17-15-42(5)16-18-43/h11-14,19-22,24,29H,6-10,15-18H2,1-5H3,(H,38,48)(H,39,46)(H,40,45)/t22-,29+,34+/m0/s1
InChIKeyLQSMAKPAZBDJRL-HISCHTQASA-N
MW695.87 g/mol
LogP3.84
Rot. Bonds11

About N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide

N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 154677541) has the molecular formula C34H46FN9O4S and a molecular weight of 695.87 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
PubChem CID154677541
Molecular FormulaC34H46FN9O4S
Molecular Weight695.87 g/mol
Exact Mass695.34
IUPAC NameN-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C34H46FN9O4S/c1-21(2)44-27(13-14-37-44)30(45)40-34(4,24-9-7-6-8-10-24)33(48)38-26-12-11-23(19-25(26)35)22(3)29(39-31(46)28-20-36-41-49-28)32(47)43-17-15-42(5)16-18-43/h11-14,19-22,24,29H,6-10,15-18H2,1-5H3,(H,38,48)(H,39,46)(H,40,45)/t22-,29+,34+/m0/s1
InChIKeyLQSMAKPAZBDJRL-HISCHTQASA-N
XLogP3.84
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-cyclohexyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154677296
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylpyrazol-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide
CID 155024819
N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154677402
(2R)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
CID 154677354
N-[(2R)-2-cycloheptyl-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-3-cyclopropyl-1,2-oxazole-4-carboxamide
CID 155055866
(2R)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide
CID 154677423
N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155036062
(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-N'-(2-propan-2-ylpyrazol-3-yl)propanediamide
CID 162691426
N-[3-[4-[[2-cycloheptyl-2-[(2-cyclopropyl-2,2-difluoroacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]prop-2-enamide
CID 155024898
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
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]-1,2-thiazole-4-carboxamide
CID 154618434
(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide
CID 161254586

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (CID 154677541) is N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is CC(C)n1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is LQSMAKPAZBDJRL-HISCHTQASA-N. The full InChI is InChI=1S/C34H46FN9O4S/c1-21(2)44-27(13-14-37-44)30(45)40-34(4,24-9-7-6-8-10-24)33(48)38-26-12-11-23(19-25(26)35)22(3)29(39-31(46)28-20-36-41-49-28)32(47)43-17-15-42(5)16-18-43/h11-14,19-22,24,29H,6-10,15-18H2,1-5H3,(H,38,48)(H,39,46)(H,40,45)/t22-,29+,34+/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide?
N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 695.87 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 154677541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).