N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide

C14H14F3N9O — CID 123259559

IUPACN-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1[nH]ncc1Nc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H14F3N9O/c1-18-12(27)10-9(5-20-25-10)23-11-8(14(15,16)17)4-19-13(24-11)22-7-3-21-26(2)6-7/h3-6H,1-2H3,(H,18,27)(H,20,25)(H2,19,22,23,24)
InChIKeyUDNYKPIRMIZCOS-UHFFFAOYSA-N
MW381.32 g/mol
LogP1.80
Rot. Bonds5

About N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide

N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 123259559) has the molecular formula C14H14F3N9O and a molecular weight of 381.32 g/mol. Its IUPAC name is N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
PubChem CID123259559
Molecular FormulaC14H14F3N9O
Molecular Weight381.32 g/mol
Exact Mass381.13
IUPAC NameN-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1[nH]ncc1Nc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F
InChIInChI=1S/C14H14F3N9O/c1-18-12(27)10-9(5-20-25-10)23-11-8(14(15,16)17)4-19-13(24-11)22-7-3-21-26(2)6-7/h3-6H,1-2H3,(H,18,27)(H,20,25)(H2,19,22,23,24)
InChIKeyUDNYKPIRMIZCOS-UHFFFAOYSA-N
XLogP1.80
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide (CID 123259559) is N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide is CNC(=O)c1[nH]ncc1Nc1nc(Nc2cnn(C)c2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is UDNYKPIRMIZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N9O/c1-18-12(27)10-9(5-20-25-10)23-11-8(14(15,16)17)4-19-13(24-11)22-7-3-21-26(2)6-7/h3-6H,1-2H3,(H,18,27)(H,20,25)(H2,19,22,23,24).
What are the key properties of N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?
N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 381.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 123259559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).