2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide

C25H22F3N7O — CID 130423239

IUPAC2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCc1ncc(NC(=O)Cc2ccc(-c3cnc(Nc4cnn(C5CC5)c4)nc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N7O/c1-15-22(25(26,27)28)9-19(12-29-15)33-23(36)8-16-2-4-17(5-3-16)18-10-30-24(31-11-18)34-20-13-32-35(14-20)21-6-7-21/h2-5,9-14,21H,6-8H2,1H3,(H,33,36)(H,30,31,34)
InChIKeyBZNFIIZTRYCDDJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.32
Rot. Bonds7

About 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423239) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID130423239
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCc1ncc(NC(=O)Cc2ccc(-c3cnc(Nc4cnn(C5CC5)c4)nc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C25H22F3N7O/c1-15-22(25(26,27)28)9-19(12-29-15)33-23(36)8-16-2-4-17(5-3-16)18-10-30-24(31-11-18)34-20-13-32-35(14-20)21-6-7-21/h2-5,9-14,21H,6-8H2,1H3,(H,33,36)(H,30,31,34)
InChIKeyBZNFIIZTRYCDDJ-UHFFFAOYSA-N
XLogP5.32
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.32
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-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423239) is 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide is Cc1ncc(NC(=O)Cc2ccc(-c3cnc(Nc4cnn(C5CC5)c4)nc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is BZNFIIZTRYCDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-15-22(25(26,27)28)9-19(12-29-15)33-23(36)8-16-2-4-17(5-3-16)18-10-30-24(31-11-18)34-20-13-32-35(14-20)21-6-7-21/h2-5,9-14,21H,6-8H2,1H3,(H,33,36)(H,30,31,34).
What are the key properties of 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 493.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).