N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide

C60H50F5N13O2 — CID 162618225

IUPACN-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide
SMILESN#Cc1ccc2c(c1)C(CCC1CC1)(c1ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(/C(N)=N/c4ccc(C(NCC5CC5)c5ccc(F)c(NC(=O)c6cc(C#N)nn6-c6cccc(CN)c6)c5)cc4)c3)c1)N2
InChIInChI=1S/C60H50F5N13O2/c61-47-18-14-39(26-50(47)72-57(79)52-28-43(32-68)75-77(52)44-5-1-3-36(23-44)30-66)55(70-33-35-9-10-35)38-12-16-42(17-13-38)71-56(69)40-4-2-6-45(25-40)78-53(29-54(76-78)60(63,64)65)58(80)73-51-27-41(15-19-48(51)62)59(22-21-34-7-8-34)46-24-37(31-67)11-20-49(46)74-59/h1-6,11-20,23-29,34-35,55,70,74H,7-10,21-22,30,33,66H2,(H2,69,71)(H,72,79)(H,73,80)
InChIKeyPMXKHPTXIXRQGT-UHFFFAOYSA-N
MW1080.14 g/mol
LogP11.05
Rot. Bonds18

About N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide

N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide (PubChem CID 162618225) has the molecular formula C60H50F5N13O2 and a molecular weight of 1080.14 g/mol. Its IUPAC name is N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide
PubChem CID162618225
Molecular FormulaC60H50F5N13O2
Molecular Weight1080.14 g/mol
Exact Mass1079.41
IUPAC NameN-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide
SMILESN#Cc1ccc2c(c1)C(CCC1CC1)(c1ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(/C(N)=N/c4ccc(C(NCC5CC5)c5ccc(F)c(NC(=O)c6cc(C#N)nn6-c6cccc(CN)c6)c5)cc4)c3)c1)N2
InChIInChI=1S/C60H50F5N13O2/c61-47-18-14-39(26-50(47)72-57(79)52-28-43(32-68)75-77(52)44-5-1-3-36(23-44)30-66)55(70-33-35-9-10-35)38-12-16-42(17-13-38)71-56(69)40-4-2-6-45(25-40)78-53(29-54(76-78)60(63,64)65)58(80)73-51-27-41(15-19-48(51)62)59(22-21-34-7-8-34)46-24-37(31-67)11-20-49(46)74-59/h1-6,11-20,23-29,34-35,55,70,74H,7-10,21-22,30,33,66H2,(H2,69,71)(H,72,79)(H,73,80)
InChIKeyPMXKHPTXIXRQGT-UHFFFAOYSA-N
XLogP11.05
TPSA229.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.14
LogP ≤ 511.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide?
The IUPAC name of N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide (CID 162618225) is N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide?
The canonical SMILES for N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide is N#Cc1ccc2c(c1)C(CCC1CC1)(c1ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(/C(N)=N/c4ccc(C(NCC5CC5)c5ccc(F)c(NC(=O)c6cc(C#N)nn6-c6cccc(CN)c6)c5)cc4)c3)c1)N2.
What is the InChIKey of N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide?
The InChIKey is PMXKHPTXIXRQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F5N13O2/c61-47-18-14-39(26-50(47)72-57(79)52-28-43(32-68)75-77(52)44-5-1-3-36(23-44)30-66)55(70-33-35-9-10-35)38-12-16-42(17-13-38)71-56(69)40-4-2-6-45(25-40)78-53(29-54(76-78)60(63,64)65)58(80)73-51-27-41(15-19-48(51)62)59(22-21-34-7-8-34)46-24-37(31-67)11-20-49(46)74-59/h1-6,11-20,23-29,34-35,55,70,74H,7-10,21-22,30,33,66H2,(H2,69,71)(H,72,79)(H,73,80).
What are the key properties of N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide?
N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide has a molecular weight of 1080.14 g/mol, XLogP of 11.05, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[[amino-[3-[5-[[5-[3-cyano-8-(2-cyclopropylethyl)-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-yl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]amino]phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-cyanopyrazole-5-carboxamide is sourced from PubChem (CID 162618225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).