N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C27H23F3N8O2 — CID 86343275

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C27H23F3N8O2/c28-27(29,30)23-22(26(40)34-10-18-5-6-21-19(9-18)7-8-33-24(21)31)15-38(36-23)13-17-3-1-16(2-4-17)12-37-14-20(11-35-37)25(32)39/h1-9,11,14-15H,10,12-13H2,(H2,31,33)(H2,32,39)(H,34,40)
InChIKeyNWLUWTWQKQUQDZ-UHFFFAOYSA-N
MW548.53 g/mol
LogP3.35
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343275) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343275
Molecular FormulaC27H23F3N8O2
Molecular Weight548.53 g/mol
Exact Mass548.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C27H23F3N8O2/c28-27(29,30)23-22(26(40)34-10-18-5-6-21-19(9-18)7-8-33-24(21)31)15-38(36-23)13-17-3-1-16(2-4-17)12-37-14-20(11-35-37)25(32)39/h1-9,11,14-15H,10,12-13H2,(H2,31,33)(H2,32,39)(H,34,40)
InChIKeyNWLUWTWQKQUQDZ-UHFFFAOYSA-N
XLogP3.35
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343275) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)c1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NWLUWTWQKQUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c28-27(29,30)23-22(26(40)34-10-18-5-6-21-19(9-18)7-8-33-24(21)31)15-38(36-23)13-17-3-1-16(2-4-17)12-37-14-20(11-35-37)25(32)39/h1-9,11,14-15H,10,12-13H2,(H2,31,33)(H2,32,39)(H,34,40).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-carbamoylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).