1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one

C19H24F3N7O — CID 140943429

IUPAC1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
SMILESCCNc1nc(Nc2cnn(C3CC(N4CCCC4=O)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H24F3N7O/c1-3-23-17-14(19(20,21)22)9-24-18(27-17)26-15-10-25-29(11(15)2)13-7-12(8-13)28-6-4-5-16(28)30/h9-10,12-13H,3-8H2,1-2H3,(H2,23,24,26,27)
InChIKeyLTJKGEJQURFHGP-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.50
Rot. Bonds6

About 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one

1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one (PubChem CID 140943429) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
PubChem CID140943429
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
SMILESCCNc1nc(Nc2cnn(C3CC(N4CCCC4=O)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H24F3N7O/c1-3-23-17-14(19(20,21)22)9-24-18(27-17)26-15-10-25-29(11(15)2)13-7-12(8-13)28-6-4-5-16(28)30/h9-10,12-13H,3-8H2,1-2H3,(H2,23,24,26,27)
InChIKeyLTJKGEJQURFHGP-UHFFFAOYSA-N
XLogP3.50
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[5-bromo-2-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 145900914
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
N,2-dimethyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69093445
2-N-(1,5-dimethylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281523
4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281529
4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281569

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one (CID 140943429) is 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one is CCNc1nc(Nc2cnn(C3CC(N4CCCC4=O)C3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one?
The InChIKey is LTJKGEJQURFHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-3-23-17-14(19(20,21)22)9-24-18(27-17)26-15-10-25-29(11(15)2)13-7-12(8-13)28-6-4-5-16(28)30/h9-10,12-13H,3-8H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one?
1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one has a molecular weight of 423.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one is sourced from PubChem (CID 140943429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).