methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate

C24H36ClFN6O4 — CID 168936218

IUPACmethyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate
SMILES[H]/N=C(Cl)/C=C(C(=N\[H])\OC)/[C@H](C)n1cc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCC(C)CC2)c(F)n1
InChIInChI=1S/C24H36ClFN6O4/c1-13-7-9-15(10-8-13)19(30-23(34)36-24(3,4)5)22(33)29-17-12-32(31-20(17)26)14(2)16(11-18(25)27)21(28)35-6/h11-15,19,27-28H,7-10H2,1-6H3,(H,29,33)(H,30,34)/b16-11-,27-18-,28-21-/t13?,14-,15?,19?/m0/s1
InChIKeyOECUFQIARKGHJR-GETDYHAWSA-N
MW527.04 g/mol
LogP5.01
Rot. Bonds8

About methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate

methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate (PubChem CID 168936218) has the molecular formula C24H36ClFN6O4 and a molecular weight of 527.04 g/mol. Its IUPAC name is methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate.

Molecular Properties

Compound Namemethyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate
PubChem CID168936218
Molecular FormulaC24H36ClFN6O4
Molecular Weight527.04 g/mol
Exact Mass526.25
IUPAC Namemethyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate
SMILES[H]/N=C(Cl)/C=C(C(=N\[H])\OC)/[C@H](C)n1cc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCC(C)CC2)c(F)n1
InChIInChI=1S/C24H36ClFN6O4/c1-13-7-9-15(10-8-13)19(30-23(34)36-24(3,4)5)22(33)29-17-12-32(31-20(17)26)14(2)16(11-18(25)27)21(28)35-6/h11-15,19,27-28H,7-10H2,1-6H3,(H,29,33)(H,30,34)/b16-11-,27-18-,28-21-/t13?,14-,15?,19?/m0/s1
InChIKeyOECUFQIARKGHJR-GETDYHAWSA-N
XLogP5.01
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate?
The IUPAC name of methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate (CID 168936218) is methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate.
What is the SMILES notation for methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate?
The canonical SMILES for methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate is [H]/N=C(Cl)/C=C(C(=N\[H])\OC)/[C@H](C)n1cc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCC(C)CC2)c(F)n1.
What is the InChIKey of methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate?
The InChIKey is OECUFQIARKGHJR-GETDYHAWSA-N. The full InChI is InChI=1S/C24H36ClFN6O4/c1-13-7-9-15(10-8-13)19(30-23(34)36-24(3,4)5)22(33)29-17-12-32(31-20(17)26)14(2)16(11-18(25)27)21(28)35-6/h11-15,19,27-28H,7-10H2,1-6H3,(H,29,33)(H,30,34)/b16-11-,27-18-,28-21-/t13?,14-,15?,19?/m0/s1.
What are the key properties of methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate?
methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate has a molecular weight of 527.04 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-chloro-2-[(1S)-1-[3-fluoro-4-[[2-(4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrazol-1-yl]ethyl]-4-iminobut-2-enimidate is sourced from PubChem (CID 168936218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).