2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide

C22H27F2N7O2S — CID 130194742

IUPAC2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
SMILESCC(C)[C@@H](C)Nc1cc(C(=O)N2CCC(NC(=O)C(F)F)CC2)nc(-c2cnn3ccsc23)n1
InChIInChI=1S/C22H27F2N7O2S/c1-12(2)13(3)26-17-10-16(28-19(29-17)15-11-25-31-8-9-34-22(15)31)21(33)30-6-4-14(5-7-30)27-20(32)18(23)24/h8-14,18H,4-7H2,1-3H3,(H,27,32)(H,26,28,29)/t13-/m1/s1
InChIKeyMQICPZMKHOKCFT-CYBMUJFWSA-N
MW491.57 g/mol
LogP3.30
Rot. Bonds7

About 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide

2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide (PubChem CID 130194742) has the molecular formula C22H27F2N7O2S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
PubChem CID130194742
Molecular FormulaC22H27F2N7O2S
Molecular Weight491.57 g/mol
Exact Mass491.19
IUPAC Name2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide
SMILESCC(C)[C@@H](C)Nc1cc(C(=O)N2CCC(NC(=O)C(F)F)CC2)nc(-c2cnn3ccsc23)n1
InChIInChI=1S/C22H27F2N7O2S/c1-12(2)13(3)26-17-10-16(28-19(29-17)15-11-25-31-8-9-34-22(15)31)21(33)30-6-4-14(5-7-30)27-20(32)18(23)24/h8-14,18H,4-7H2,1-3H3,(H,27,32)(H,26,28,29)/t13-/m1/s1
InChIKeyMQICPZMKHOKCFT-CYBMUJFWSA-N
XLogP3.30
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide (CID 130194742) is 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide is CC(C)[C@@H](C)Nc1cc(C(=O)N2CCC(NC(=O)C(F)F)CC2)nc(-c2cnn3ccsc23)n1.
What is the InChIKey of 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?
The InChIKey is MQICPZMKHOKCFT-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27F2N7O2S/c1-12(2)13(3)26-17-10-16(28-19(29-17)15-11-25-31-8-9-34-22(15)31)21(33)30-6-4-14(5-7-30)27-20(32)18(23)24/h8-14,18H,4-7H2,1-3H3,(H,27,32)(H,26,28,29)/t13-/m1/s1.
What are the key properties of 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide?
2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-[6-[[(2R)-3-methylbutan-2-yl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 130194742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).