N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

C19H18F3N7OS — CID 155560320

IUPACN-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESCn1cc(-c2cnc3c(-c4csc(C(=O)NCCC(N)C(F)(F)F)c4)cnn3c2)cn1
InChIInChI=1S/C19H18F3N7OS/c1-28-8-13(6-26-28)12-5-25-17-14(7-27-29(17)9-12)11-4-15(31-10-11)18(30)24-3-2-16(23)19(20,21)22/h4-10,16H,2-3,23H2,1H3,(H,24,30)
InChIKeyYMENAWJMILGLGG-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.87
Rot. Bonds6

About N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (PubChem CID 155560320) has the molecular formula C19H18F3N7OS and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
PubChem CID155560320
Molecular FormulaC19H18F3N7OS
Molecular Weight449.46 g/mol
Exact Mass449.12
IUPAC NameN-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESCn1cc(-c2cnc3c(-c4csc(C(=O)NCCC(N)C(F)(F)F)c4)cnn3c2)cn1
InChIInChI=1S/C19H18F3N7OS/c1-28-8-13(6-26-28)12-5-25-17-14(7-27-29(17)9-12)11-4-15(31-10-11)18(30)24-3-2-16(23)19(20,21)22/h4-10,16H,2-3,23H2,1H3,(H,24,30)
InChIKeyYMENAWJMILGLGG-UHFFFAOYSA-N
XLogP2.87
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (CID 155560320) is N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is Cn1cc(-c2cnc3c(-c4csc(C(=O)NCCC(N)C(F)(F)F)c4)cnn3c2)cn1.
What is the InChIKey of N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The InChIKey is YMENAWJMILGLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7OS/c1-28-8-13(6-26-28)12-5-25-17-14(7-27-29(17)9-12)11-4-15(31-10-11)18(30)24-3-2-16(23)19(20,21)22/h4-10,16H,2-3,23H2,1H3,(H,24,30).
What are the key properties of N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4,4,4-trifluorobutyl)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155560320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).