N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide

C18H11ClF3N7O2S — CID 25110834

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(CNC(=O)c2ncnc3[nH]ccc23)s1
InChIInChI=1S/C18H11ClF3N7O2S/c19-10-4-24-12(3-9(10)18(20,21)22)29-16(30)11-5-25-13(32-11)6-26-17(31)14-8-1-2-23-15(8)28-7-27-14/h1-5,7H,6H2,(H,26,31)(H,23,27,28)(H,24,29,30)
InChIKeyOOQQNMFTELMTOL-UHFFFAOYSA-N
MW481.85 g/mol
LogP3.66
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 25110834) has the molecular formula C18H11ClF3N7O2S and a molecular weight of 481.85 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide
PubChem CID25110834
Molecular FormulaC18H11ClF3N7O2S
Molecular Weight481.85 g/mol
Exact Mass481.03
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(CNC(=O)c2ncnc3[nH]ccc23)s1
InChIInChI=1S/C18H11ClF3N7O2S/c19-10-4-24-12(3-9(10)18(20,21)22)29-16(30)11-5-25-13(32-11)6-26-17(31)14-8-1-2-23-15(8)28-7-27-14/h1-5,7H,6H2,(H,26,31)(H,23,27,28)(H,24,29,30)
InChIKeyOOQQNMFTELMTOL-UHFFFAOYSA-N
XLogP3.66
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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US10030016, Example 6.13
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4-[[(1R)-1-(2-acetamido-1,3-thiazol-5-yl)-2-methylpropyl]amino]-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25113670
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide
CID 25151056
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151057
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 25151059
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 25151253
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 25151254

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide (CID 25110834) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide is O=C(Nc1cc(C(F)(F)F)c(Cl)cn1)c1cnc(CNC(=O)c2ncnc3[nH]ccc23)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OOQQNMFTELMTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N7O2S/c19-10-4-24-12(3-9(10)18(20,21)22)29-16(30)11-5-25-13(32-11)6-26-17(31)14-8-1-2-23-15(8)28-7-27-14/h1-5,7H,6H2,(H,26,31)(H,23,27,28)(H,24,29,30).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 481.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).