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

C22H31F3N8O — CID 155414871

IUPACN-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCc1nn(C2CCNCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1
InChIInChI=1S/C22H31F3N8O/c1-14-18(13-33(32-14)16-6-10-26-11-7-16)30-21-29-12-17(22(23,24)25)19(31-21)27-8-3-9-28-20(34)15-4-2-5-15/h12-13,15-16,26H,2-11H2,1H3,(H,28,34)(H2,27,29,30,31)
InChIKeyLQSUGPRRGSLETI-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.39
Rot. Bonds9

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

N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155414871) has the molecular formula C22H31F3N8O and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID155414871
Molecular FormulaC22H31F3N8O
Molecular Weight480.54 g/mol
Exact Mass480.26
IUPAC NameN-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCc1nn(C2CCNCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1
InChIInChI=1S/C22H31F3N8O/c1-14-18(13-33(32-14)16-6-10-26-11-7-16)30-21-29-12-17(22(23,24)25)19(31-21)27-8-3-9-28-20(34)15-4-2-5-15/h12-13,15-16,26H,2-11H2,1H3,(H,28,34)(H2,27,29,30,31)
InChIKeyLQSUGPRRGSLETI-UHFFFAOYSA-N
XLogP3.39
TPSA108.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 155414871) is N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is Cc1nn(C2CCNCC2)cc1Nc1ncc(C(F)(F)F)c(NCCCNC(=O)C2CCC2)n1.
What is the InChIKey of N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is LQSUGPRRGSLETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O/c1-14-18(13-33(32-14)16-6-10-26-11-7-16)30-21-29-12-17(22(23,24)25)19(31-21)27-8-3-9-28-20(34)15-4-2-5-15/h12-13,15-16,26H,2-11H2,1H3,(H,28,34)(H2,27,29,30,31).
What are the key properties of N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155414871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).