2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H17F3N6O2S — CID 90683843

IUPAC2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)s1
InChIInChI=1S/C21H17F3N6O2S/c1-10(2)30-8-15(14-7-26-9-27-19(14)30)16(31)12-4-13(6-25-5-12)29-20(32)17-18(21(22,23)24)28-11(3)33-17/h4-10H,1-3H3,(H,29,32)
InChIKeyJLFHAOBOWKVPCU-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.67
Rot. Bonds5

About 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 90683843) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID90683843
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)s1
InChIInChI=1S/C21H17F3N6O2S/c1-10(2)30-8-15(14-7-26-9-27-19(14)30)16(31)12-4-13(6-25-5-12)29-20(32)17-18(21(22,23)24)28-11(3)33-17/h4-10H,1-3H3,(H,29,32)
InChIKeyJLFHAOBOWKVPCU-UHFFFAOYSA-N
XLogP4.67
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 90683843) is 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)s1.
What is the InChIKey of 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JLFHAOBOWKVPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c1-10(2)30-8-15(14-7-26-9-27-19(14)30)16(31)12-4-13(6-25-5-12)29-20(32)17-18(21(22,23)24)28-11(3)33-17/h4-10H,1-3H3,(H,29,32).
What are the key properties of 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90683843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).