N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

C21H18ClF4N5O2 — CID 171574226

IUPACN-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-c2cnc(C3CC3)cn2)cc1OC(C)C(F)(F)F
InChIInChI=1S/C21H18ClF4N5O2/c1-9-18(19(22)31-30-9)29-20(32)13-5-14(23)12(6-17(13)33-10(2)21(24,25)26)16-8-27-15(7-28-16)11-3-4-11/h5-8,10-11H,3-4H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyHYKSTXTZIPZTLK-UHFFFAOYSA-N
MW483.85 g/mol
LogP5.43
Rot. Bonds6

About N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (PubChem CID 171574226) has the molecular formula C21H18ClF4N5O2 and a molecular weight of 483.85 g/mol. Its IUPAC name is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.

Molecular Properties

Compound NameN-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
PubChem CID171574226
Molecular FormulaC21H18ClF4N5O2
Molecular Weight483.85 g/mol
Exact Mass483.11
IUPAC NameN-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
SMILESCc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-c2cnc(C3CC3)cn2)cc1OC(C)C(F)(F)F
InChIInChI=1S/C21H18ClF4N5O2/c1-9-18(19(22)31-30-9)29-20(32)13-5-14(23)12(6-17(13)33-10(2)21(24,25)26)16-8-27-15(7-28-16)11-3-4-11/h5-8,10-11H,3-4H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyHYKSTXTZIPZTLK-UHFFFAOYSA-N
XLogP5.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide (CID 171574226) is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide.
What is the SMILES notation for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The canonical SMILES for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is Cc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-c2cnc(C3CC3)cn2)cc1OC(C)C(F)(F)F.
What is the InChIKey of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
The InChIKey is HYKSTXTZIPZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2/c1-9-18(19(22)31-30-9)29-20(32)13-5-14(23)12(6-17(13)33-10(2)21(24,25)26)16-8-27-15(7-28-16)11-3-4-11/h5-8,10-11H,3-4H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide?
N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide has a molecular weight of 483.85 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-4-(5-cyclopropylpyrazin-2-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide is sourced from PubChem (CID 171574226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).