2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium

C57H61F4N14O5+ — CID 170118622

IUPAC2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium
SMILESCCc1ccc(-c2ccc(CN3CCC(CC#[N+]NC(=O)c4cn(C5(CC#N)CCN(Cc6ccc(-c7ccn(CC(F)(F)F)n7)c(F)c6)CC5)nc4NC(=O)C4CC4)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)CC3)cc2O)cc1
InChIInChI=1S/C57H60F4N14O5/c1-2-36-3-7-39(8-4-36)42-13-5-38(30-48(42)76)32-72-27-20-56(21-28-72,74-33-44(49(63)77)50(69-74)65-52(78)40-9-10-40)17-23-64-67-54(80)45-34-75(70-51(45)66-53(79)41-11-12-41)55(16-22-62)18-25-71(26-19-55)31-37-6-14-43(46(58)29-37)47-15-24-73(68-47)35-57(59,60)61/h3-8,13-15,24,29-30,33-34,40-41H,2,9-12,16-21,25-28,31-32,35H2,1H3,(H5-,63,65,66,67,69,70,76,77,78,79,80)/p+1
InChIKeyDESKDNKQBULXDW-UHFFFAOYSA-O
MW1098.20 g/mol
LogP8.34
Rot. Bonds18

About 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium

2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium (PubChem CID 170118622) has the molecular formula C57H61F4N14O5+ and a molecular weight of 1098.20 g/mol. Its IUPAC name is 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium.

Molecular Properties

Compound Name2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium
PubChem CID170118622
Molecular FormulaC57H61F4N14O5+
Molecular Weight1098.20 g/mol
Exact Mass1097.49
IUPAC Name2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium
SMILESCCc1ccc(-c2ccc(CN3CCC(CC#[N+]NC(=O)c4cn(C5(CC#N)CCN(Cc6ccc(-c7ccn(CC(F)(F)F)n7)c(F)c6)CC5)nc4NC(=O)C4CC4)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)CC3)cc2O)cc1
InChIInChI=1S/C57H60F4N14O5/c1-2-36-3-7-39(8-4-36)42-13-5-38(30-48(42)76)32-72-27-20-56(21-28-72,74-33-44(49(63)77)50(69-74)65-52(78)40-9-10-40)17-23-64-67-54(80)45-34-75(70-51(45)66-53(79)41-11-12-41)55(16-22-62)18-25-71(26-19-55)31-37-6-14-43(46(58)29-37)47-15-24-73(68-47)35-57(59,60)61/h3-8,13-15,24,29-30,33-34,40-41H,2,9-12,16-21,25-28,31-32,35H2,1H3,(H5-,63,65,66,67,69,70,76,77,78,79,80)/p+1
InChIKeyDESKDNKQBULXDW-UHFFFAOYSA-O
XLogP8.34
TPSA238.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.20
LogP ≤ 58.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium?
The IUPAC name of 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium (CID 170118622) is 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium.
What is the SMILES notation for 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium?
The canonical SMILES for 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium is CCc1ccc(-c2ccc(CN3CCC(CC#[N+]NC(=O)c4cn(C5(CC#N)CCN(Cc6ccc(-c7ccn(CC(F)(F)F)n7)c(F)c6)CC5)nc4NC(=O)C4CC4)(n4cc(C(N)=O)c(NC(=O)C5CC5)n4)CC3)cc2O)cc1.
What is the InChIKey of 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium?
The InChIKey is DESKDNKQBULXDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H60F4N14O5/c1-2-36-3-7-39(8-4-36)42-13-5-38(30-48(42)76)32-72-27-20-56(21-28-72,74-33-44(49(63)77)50(69-74)65-52(78)40-9-10-40)17-23-64-67-54(80)45-34-75(70-51(45)66-53(79)41-11-12-41)55(16-22-62)18-25-71(26-19-55)31-37-6-14-43(46(58)29-37)47-15-24-73(68-47)35-57(59,60)61/h3-8,13-15,24,29-30,33-34,40-41H,2,9-12,16-21,25-28,31-32,35H2,1H3,(H5-,63,65,66,67,69,70,76,77,78,79,80)/p+1.
What are the key properties of 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium?
2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium has a molecular weight of 1098.20 g/mol, XLogP of 8.34, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]piperidin-4-yl]-N-[[1-[4-(cyanomethyl)-1-[[3-fluoro-4-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carbonyl]amino]acetonitrilium is sourced from PubChem (CID 170118622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).