N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide

C23H26F3N5O — CID 178011011

IUPACN-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide
SMILESC=C(c1nc(CCCNC(=O)c2cnn(C(C)(C)C)c2)cc2c(N)cccc12)C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-14(23(24,25)26)20-17-8-5-9-19(27)18(17)11-16(30-20)7-6-10-28-21(32)15-12-29-31(13-15)22(2,3)4/h5,8-9,11-13H,1,6-7,10,27H2,2-4H3,(H,28,32)
InChIKeyVGGNRFILRFRBIL-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.71
Rot. Bonds6

About N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide

N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide (PubChem CID 178011011) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide
PubChem CID178011011
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide
SMILESC=C(c1nc(CCCNC(=O)c2cnn(C(C)(C)C)c2)cc2c(N)cccc12)C(F)(F)F
InChIInChI=1S/C23H26F3N5O/c1-14(23(24,25)26)20-17-8-5-9-19(27)18(17)11-16(30-20)7-6-10-28-21(32)15-12-29-31(13-15)22(2,3)4/h5,8-9,11-13H,1,6-7,10,27H2,2-4H3,(H,28,32)
InChIKeyVGGNRFILRFRBIL-UHFFFAOYSA-N
XLogP4.71
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-N-[3-[5-[[(3S)-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide
CID 178010146
1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide
CID 178011598
1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
CID 119429695
N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
CID 178011545
1-tert-butyl-N-(3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 51085868
1-tert-butyl-N-(2-methylnaphthalen-1-yl)pyrazole-4-carboxamide
CID 71849188
1-tert-butyl-N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]pyrazole-4-carboxamide
CID 52521177
1-tert-butyl-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]pyrazole-4-carboxamide
CID 95627810
1-tert-butyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]pyrazole-4-carboxamide
CID 94836244
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butylpyrazole-4-carboxamide
CID 120604907
1-(3-chlorophenyl)-N-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrazole-4-carboxamide
CID 49031740
1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 132968619

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide (CID 178011011) is N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide is C=C(c1nc(CCCNC(=O)c2cnn(C(C)(C)C)c2)cc2c(N)cccc12)C(F)(F)F.
What is the InChIKey of N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide?
The InChIKey is VGGNRFILRFRBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-14(23(24,25)26)20-17-8-5-9-19(27)18(17)11-16(30-20)7-6-10-28-21(32)15-12-29-31(13-15)22(2,3)4/h5,8-9,11-13H,1,6-7,10,27H2,2-4H3,(H,28,32).
What are the key properties of N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide?
N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide is sourced from PubChem (CID 178011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).