N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

C20H15F3N6O3S — CID 122589002

IUPACN-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2ccc(C3(C#N)CC3)cn2)s1
InChIInChI=1S/C20H15F3N6O3S/c1-31-16-12(17(32-2)27-9-26-16)15(30)29-18-28-14(20(21,22)23)13(33-18)11-4-3-10(7-25-11)19(8-24)5-6-19/h3-4,7,9H,5-6H2,1-2H3,(H,28,29,30)
InChIKeyIIJMYNCIEVRQQY-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.84
Rot. Bonds6

About N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (PubChem CID 122589002) has the molecular formula C20H15F3N6O3S and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
PubChem CID122589002
Molecular FormulaC20H15F3N6O3S
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC NameN-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2ccc(C3(C#N)CC3)cn2)s1
InChIInChI=1S/C20H15F3N6O3S/c1-31-16-12(17(32-2)27-9-26-16)15(30)29-18-28-14(20(21,22)23)13(33-18)11-4-3-10(7-25-11)19(8-24)5-6-19/h3-4,7,9H,5-6H2,1-2H3,(H,28,29,30)
InChIKeyIIJMYNCIEVRQQY-UHFFFAOYSA-N
XLogP3.84
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The IUPAC name of N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (CID 122589002) is N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2ccc(C3(C#N)CC3)cn2)s1.
What is the InChIKey of N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The InChIKey is IIJMYNCIEVRQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3S/c1-31-16-12(17(32-2)27-9-26-16)15(30)29-18-28-14(20(21,22)23)13(33-18)11-4-3-10(7-25-11)19(8-24)5-6-19/h3-4,7,9H,5-6H2,1-2H3,(H,28,29,30).
What are the key properties of N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide has a molecular weight of 476.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 122589002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).