N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide

C34H47FN10O4 — CID 155055999

IUPACN-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C34H47FN10O4/c1-6-45-27(14-15-37-45)31(47)40-34(3,24-10-8-7-9-11-24)33(49)38-26-13-12-23(20-25(26)35)22(2)29(32(48)44-18-16-42(4)17-19-44)39-30(46)28-21-36-41-43(28)5/h12-15,20-22,24,29H,6-11,16-19H2,1-5H3,(H,38,49)(H,39,46)(H,40,47)/t22-,29+,34+/m0/s1
InChIKeyYCDLUCCYNTVHSG-HISCHTQASA-N
MW678.81 g/mol
LogP2.55
Rot. Bonds11

About N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide

N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide (PubChem CID 155055999) has the molecular formula C34H47FN10O4 and a molecular weight of 678.81 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide
PubChem CID155055999
Molecular FormulaC34H47FN10O4
Molecular Weight678.81 g/mol
Exact Mass678.38
IUPAC NameN-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C34H47FN10O4/c1-6-45-27(14-15-37-45)31(47)40-34(3,24-10-8-7-9-11-24)33(49)38-26-13-12-23(20-25(26)35)22(2)29(32(48)44-18-16-42(4)17-19-44)39-30(46)28-21-36-41-43(28)5/h12-15,20-22,24,29H,6-11,16-19H2,1-5H3,(H,38,49)(H,39,46)(H,40,47)/t22-,29+,34+/m0/s1
InChIKeyYCDLUCCYNTVHSG-HISCHTQASA-N
XLogP2.55
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.81
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide (CID 155055999) is N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide is CCn1nccc1C(=O)N[C@@](C)(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide?
The InChIKey is YCDLUCCYNTVHSG-HISCHTQASA-N. The full InChI is InChI=1S/C34H47FN10O4/c1-6-45-27(14-15-37-45)31(47)40-34(3,24-10-8-7-9-11-24)33(49)38-26-13-12-23(20-25(26)35)22(2)29(32(48)44-18-16-42(4)17-19-44)39-30(46)28-21-36-41-43(28)5/h12-15,20-22,24,29H,6-11,16-19H2,1-5H3,(H,38,49)(H,39,46)(H,40,47)/t22-,29+,34+/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide?
N-[(2R,3S)-3-[4-[[(2R)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide has a molecular weight of 678.81 g/mol, XLogP of 2.55, 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-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 155055999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).