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N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C26H39F3N8O — CID 155414789

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCc1nn(C2CCN(CC(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1
InChIInChI=1S/C26H39F3N8O/c1-17(2)15-36-12-8-20(9-13-36)37-16-22(18(3)35-37)33-25-32-14-21(26(27,28)29)23(34-25)30-10-5-11-31-24(38)19-6-4-7-19/h14,16-17,19-20H,4-13,15H2,1-3H3,(H,31,38)(H2,30,32,33,34)
InChIKeyWOWADSMLXUKATP-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.76
Rot. Bonds11

About N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155414789) has the molecular formula C26H39F3N8O and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID155414789
Molecular FormulaC26H39F3N8O
Molecular Weight536.65 g/mol
Exact Mass536.32
IUPAC NameN-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCc1nn(C2CCN(CC(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1
InChIInChI=1S/C26H39F3N8O/c1-17(2)15-36-12-8-20(9-13-36)37-16-22(18(3)35-37)33-25-32-14-21(26(27,28)29)23(34-25)30-10-5-11-31-24(38)19-6-4-7-19/h14,16-17,19-20H,4-13,15H2,1-3H3,(H,31,38)(H2,30,32,33,34)
InChIKeyWOWADSMLXUKATP-UHFFFAOYSA-N
XLogP4.76
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 155414789) is N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is Cc1nn(C2CCN(CC(C)C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1.
What is the InChIKey of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is WOWADSMLXUKATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N8O/c1-17(2)15-36-12-8-20(9-13-36)37-16-22(18(3)35-37)33-25-32-14-21(26(27,28)29)23(34-25)30-10-5-11-31-24(38)19-6-4-7-19/h14,16-17,19-20H,4-13,15H2,1-3H3,(H,31,38)(H2,30,32,33,34).
What are the key properties of N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 536.65 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[3-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155414789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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