N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide

C21H25F2N7O2S — CID 130194680

IUPACN-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide
SMILESCC(C)(C)Nc1cc(C(=O)N2CCC(NC(=O)C(F)F)CC2)nc(-c2cnn3ccsc23)n1
InChIInChI=1S/C21H25F2N7O2S/c1-21(2,3)28-15-10-14(26-17(27-15)13-11-24-30-8-9-33-20(13)30)19(32)29-6-4-12(5-7-29)25-18(31)16(22)23/h8-12,16H,4-7H2,1-3H3,(H,25,31)(H,26,27,28)
InChIKeyHCMSHFYFDVAYSH-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.05
Rot. Bonds5

About N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide

N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide (PubChem CID 130194680) has the molecular formula C21H25F2N7O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide
PubChem CID130194680
Molecular FormulaC21H25F2N7O2S
Molecular Weight477.54 g/mol
Exact Mass477.18
IUPAC NameN-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide
SMILESCC(C)(C)Nc1cc(C(=O)N2CCC(NC(=O)C(F)F)CC2)nc(-c2cnn3ccsc23)n1
InChIInChI=1S/C21H25F2N7O2S/c1-21(2,3)28-15-10-14(26-17(27-15)13-11-24-30-8-9-33-20(13)30)19(32)29-6-4-12(5-7-29)25-18(31)16(22)23/h8-12,16H,4-7H2,1-3H3,(H,25,31)(H,26,27,28)
InChIKeyHCMSHFYFDVAYSH-UHFFFAOYSA-N
XLogP3.05
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide (CID 130194680) is N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide is CC(C)(C)Nc1cc(C(=O)N2CCC(NC(=O)C(F)F)CC2)nc(-c2cnn3ccsc23)n1.
What is the InChIKey of N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide?
The InChIKey is HCMSHFYFDVAYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O2S/c1-21(2,3)28-15-10-14(26-17(27-15)13-11-24-30-8-9-33-20(13)30)19(32)29-6-4-12(5-7-29)25-18(31)16(22)23/h8-12,16H,4-7H2,1-3H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide?
N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide has a molecular weight of 477.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(tert-butylamino)-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 130194680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).