2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide

C22H18F3N7O — CID 130423326

IUPAC2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cn2)cn1
InChIInChI=1S/C22H18F3N7O/c1-32-13-18(12-29-32)30-21-27-10-16(11-28-21)15-4-2-14(3-5-15)8-20(33)31-19-9-17(6-7-26-19)22(23,24)25/h2-7,9-13H,8H2,1H3,(H,26,31,33)(H,27,28,30)
InChIKeyWKQRNZJBAJSZSS-UHFFFAOYSA-N
MW453.43 g/mol
LogP4.22
Rot. Bonds6

About 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide

2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 130423326) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID130423326
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cn2)cn1
InChIInChI=1S/C22H18F3N7O/c1-32-13-18(12-29-32)30-21-27-10-16(11-28-21)15-4-2-14(3-5-15)8-20(33)31-19-9-17(6-7-26-19)22(23,24)25/h2-7,9-13H,8H2,1H3,(H,26,31,33)(H,27,28,30)
InChIKeyWKQRNZJBAJSZSS-UHFFFAOYSA-N
XLogP4.22
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide (CID 130423326) is 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide is Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cn2)cn1.
What is the InChIKey of 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is WKQRNZJBAJSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-32-13-18(12-29-32)30-21-27-10-16(11-28-21)15-4-2-14(3-5-15)8-20(33)31-19-9-17(6-7-26-19)22(23,24)25/h2-7,9-13H,8H2,1H3,(H,26,31,33)(H,27,28,30).
What are the key properties of 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide?
2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 453.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 130423326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).