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

C20H15F3N6O2S — CID 90683861

IUPACN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3scnc3C(F)(F)F)c2)c2cncnc21
InChIInChI=1S/C20H15F3N6O2S/c1-10(2)29-7-14(13-6-25-8-26-18(13)29)15(30)11-3-12(5-24-4-11)28-19(31)16-17(20(21,22)23)27-9-32-16/h3-10H,1-2H3,(H,28,31)
InChIKeyWJCUJVRYZWHXOB-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.37
Rot. Bonds5

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

N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 90683861) has the molecular formula C20H15F3N6O2S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID90683861
Molecular FormulaC20H15F3N6O2S
Molecular Weight460.44 g/mol
Exact Mass460.09
IUPAC NameN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3scnc3C(F)(F)F)c2)c2cncnc21
InChIInChI=1S/C20H15F3N6O2S/c1-10(2)29-7-14(13-6-25-8-26-18(13)29)15(30)11-3-12(5-24-4-11)28-19(31)16-17(20(21,22)23)27-9-32-16/h3-10H,1-2H3,(H,28,31)
InChIKeyWJCUJVRYZWHXOB-UHFFFAOYSA-N
XLogP4.37
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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 N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 90683861) is 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 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 N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)c3scnc3C(F)(F)F)c2)c2cncnc21.
What is the InChIKey of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WJCUJVRYZWHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S/c1-10(2)29-7-14(13-6-25-8-26-18(13)29)15(30)11-3-12(5-24-4-11)28-19(31)16-17(20(21,22)23)27-9-32-16/h3-10H,1-2H3,(H,28,31).
What are the key properties of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
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 460.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90683861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).