N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide

C25H31F3N6OS — CID 118710468

IUPACN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4cccnc4s3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H31F3N6OS/c1-24(2,3)23-31-19(25(26,27)28)16-20(32-23)34-13-11-33(12-14-34)10-5-4-8-29-21(35)18-15-17-7-6-9-30-22(17)36-18/h6-7,9,15-16H,4-5,8,10-14H2,1-3H3,(H,29,35)
InChIKeyNOWHSPBMDLMCKJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.73
Rot. Bonds7

About N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide

N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 118710468) has the molecular formula C25H31F3N6OS and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID118710468
Molecular FormulaC25H31F3N6OS
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC NameN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4cccnc4s3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H31F3N6OS/c1-24(2,3)23-31-19(25(26,27)28)16-20(32-23)34-13-11-33(12-14-34)10-5-4-8-29-21(35)18-15-17-7-6-9-30-22(17)36-18/h6-7,9,15-16H,4-5,8,10-14H2,1-3H3,(H,29,35)
InChIKeyNOWHSPBMDLMCKJ-UHFFFAOYSA-N
XLogP4.73
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide (CID 118710468) is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4cccnc4s3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NOWHSPBMDLMCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6OS/c1-24(2,3)23-31-19(25(26,27)28)16-20(32-23)34-13-11-33(12-14-34)10-5-4-8-29-21(35)18-15-17-7-6-9-30-22(17)36-18/h6-7,9,15-16H,4-5,8,10-14H2,1-3H3,(H,29,35).
What are the key properties of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide?
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118710468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).