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

C32H43FN10O4 — CID 155035657

IUPACN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C32H43FN10O4/c1-4-43-26(12-13-35-43)29(44)38-28(22-8-6-5-7-9-22)31(46)36-24-11-10-21(18-23(24)33)19-25(32(47)42-16-14-40(2)15-17-42)37-30(45)27-20-34-39-41(27)3/h10-13,18,20,22,25,28H,4-9,14-17,19H2,1-3H3,(H,36,46)(H,37,45)(H,38,44)/t25-,28+/m1/s1
InChIKeyAFRUBPRLYXKNNN-NAKRPHOHSA-N
MW650.76 g/mol
LogP1.60
Rot. Bonds11

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

N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide (PubChem CID 155035657) has the molecular formula C32H43FN10O4 and a molecular weight of 650.76 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide
PubChem CID155035657
Molecular FormulaC32H43FN10O4
Molecular Weight650.76 g/mol
Exact Mass650.35
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C32H43FN10O4/c1-4-43-26(12-13-35-43)29(44)38-28(22-8-6-5-7-9-22)31(46)36-24-11-10-21(18-23(24)33)19-25(32(47)42-16-14-40(2)15-17-42)37-30(45)27-20-34-39-41(27)3/h10-13,18,20,22,25,28H,4-9,14-17,19H2,1-3H3,(H,36,46)(H,37,45)(H,38,44)/t25-,28+/m1/s1
InChIKeyAFRUBPRLYXKNNN-NAKRPHOHSA-N
XLogP1.60
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.76
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide (CID 155035657) is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?
The InChIKey is AFRUBPRLYXKNNN-NAKRPHOHSA-N. The full InChI is InChI=1S/C32H43FN10O4/c1-4-43-26(12-13-35-43)29(44)38-28(22-8-6-5-7-9-22)31(46)36-24-11-10-21(18-23(24)33)19-25(32(47)42-16-14-40(2)15-17-42)37-30(45)27-20-34-39-41(27)3/h10-13,18,20,22,25,28H,4-9,14-17,19H2,1-3H3,(H,36,46)(H,37,45)(H,38,44)/t25-,28+/m1/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide?
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide has a molecular weight of 650.76 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 155035657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).