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]-3-methyltriazole-4-carboxamide

C33H45FN10O4 — CID 154618215

IUPACN-[(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]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C33H45FN10O4/c1-5-44-26(13-14-36-44)30(45)39-29(22-9-7-6-8-10-22)32(47)37-25-12-11-23(19-24(25)34)21(2)28(33(48)43-17-15-41(3)16-18-43)38-31(46)27-20-35-40-42(27)4/h11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t21-,28+,29-/m0/s1
InChIKeyXVWJVEYVZAVVOL-WSZKRTDOSA-N
MW664.79 g/mol
LogP2.16
Rot. Bonds11

About 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]-3-methyltriazole-4-carboxamide

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]-3-methyltriazole-4-carboxamide (PubChem CID 154618215) has the molecular formula C33H45FN10O4 and a molecular weight of 664.79 g/mol. Its IUPAC name is 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]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(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]-3-methyltriazole-4-carboxamide
PubChem CID154618215
Molecular FormulaC33H45FN10O4
Molecular Weight664.79 g/mol
Exact Mass664.36
IUPAC NameN-[(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]-3-methyltriazole-4-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnnn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C33H45FN10O4/c1-5-44-26(13-14-36-44)30(45)39-29(22-9-7-6-8-10-22)32(47)37-25-12-11-23(19-24(25)34)21(2)28(33(48)43-17-15-41(3)16-18-43)38-31(46)27-20-35-40-42(27)4/h11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t21-,28+,29-/m0/s1
InChIKeyXVWJVEYVZAVVOL-WSZKRTDOSA-N
XLogP2.16
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.79
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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]-3-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methyltriazole-4-carboxamide?
The IUPAC name of 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]-3-methyltriazole-4-carboxamide (CID 154618215) is 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]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for 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]-3-methyltriazole-4-carboxamide?
The canonical SMILES for 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]-3-methyltriazole-4-carboxamide is CCn1nccc1C(=O)N[C@H](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-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide?
The InChIKey is XVWJVEYVZAVVOL-WSZKRTDOSA-N. The full InChI is InChI=1S/C33H45FN10O4/c1-5-44-26(13-14-36-44)30(45)39-29(22-9-7-6-8-10-22)32(47)37-25-12-11-23(19-24(25)34)21(2)28(33(48)43-17-15-41(3)16-18-43)38-31(46)27-20-35-40-42(27)4/h11-14,19-22,28-29H,5-10,15-18H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t21-,28+,29-/m0/s1.
What are the key properties of 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]-3-methyltriazole-4-carboxamide?
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]-3-methyltriazole-4-carboxamide has a molecular weight of 664.79 g/mol, XLogP of 2.16, 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-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 154618215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).