N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide

C18H12ClF3N8O2S — CID 25151254

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2[nH]ncc12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C18H12ClF3N8O2S/c1-7(28-16(32)13-8-3-27-30-14(8)26-6-25-13)17-24-5-11(33-17)15(31)29-12-2-9(18(20,21)22)10(19)4-23-12/h2-7H,1H3,(H,28,32)(H,23,29,31)(H,25,26,27,30)/t7-/m1/s1
InChIKeyUTRFYQUAMZLTNJ-SSDOTTSWSA-N
MW496.86 g/mol
LogP3.62
Rot. Bonds5

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25151254) has the molecular formula C18H12ClF3N8O2S and a molecular weight of 496.86 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25151254
Molecular FormulaC18H12ClF3N8O2S
Molecular Weight496.86 g/mol
Exact Mass496.04
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2[nH]ncc12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C18H12ClF3N8O2S/c1-7(28-16(32)13-8-3-27-30-14(8)26-6-25-13)17-24-5-11(33-17)15(31)29-12-2-9(18(20,21)22)10(19)4-23-12/h2-7H,1H3,(H,28,32)(H,23,29,31)(H,25,26,27,30)/t7-/m1/s1
InChIKeyUTRFYQUAMZLTNJ-SSDOTTSWSA-N
XLogP3.62
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide (CID 25151254) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2[nH]ncc12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UTRFYQUAMZLTNJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C18H12ClF3N8O2S/c1-7(28-16(32)13-8-3-27-30-14(8)26-6-25-13)17-24-5-11(33-17)15(31)29-12-2-9(18(20,21)22)10(19)4-23-12/h2-7H,1H3,(H,28,32)(H,23,29,31)(H,25,26,27,30)/t7-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 496.86 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-(1H-pyrazolo[3,4-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25151254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).