N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide

C22H25F3N4OS — CID 74381648

IUPACN-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)cc1-c1c(C)cnn1C
InChIInChI=1S/C22H25F3N4OS/c1-4-18-16(20-13(2)12-27-29(20)3)10-19(31-18)21(30)28-15(11-26)9-14-7-5-6-8-17(14)22(23,24)25/h5-8,10,12,15H,4,9,11,26H2,1-3H3,(H,28,30)
InChIKeyBQIZCAYJFCYSBY-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.34
Rot. Bonds7

About N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide

N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide (PubChem CID 74381648) has the molecular formula C22H25F3N4OS and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
PubChem CID74381648
Molecular FormulaC22H25F3N4OS
Molecular Weight450.53 g/mol
Exact Mass450.17
IUPAC NameN-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1sc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)cc1-c1c(C)cnn1C
InChIInChI=1S/C22H25F3N4OS/c1-4-18-16(20-13(2)12-27-29(20)3)10-19(31-18)21(30)28-15(11-26)9-14-7-5-6-8-17(14)22(23,24)25/h5-8,10,12,15H,4,9,11,26H2,1-3H3,(H,28,30)
InChIKeyBQIZCAYJFCYSBY-UHFFFAOYSA-N
XLogP4.34
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide (CID 74381648) is N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide is CCc1sc(C(=O)NC(CN)Cc2ccccc2C(F)(F)F)cc1-c1c(C)cnn1C.
What is the InChIKey of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide?
The InChIKey is BQIZCAYJFCYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4OS/c1-4-18-16(20-13(2)12-27-29(20)3)10-19(31-18)21(30)28-15(11-26)9-14-7-5-6-8-17(14)22(23,24)25/h5-8,10,12,15H,4,9,11,26H2,1-3H3,(H,28,30).
What are the key properties of N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide?
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(1,4-dimethylpyrazol-5-yl)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 74381648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).