azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid

C20H18F3IN6OS — CID 144889457

IUPACazetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid
SMILESCc1ncc(-c2ccnc(Nc3ccnc(C(F)(F)F)n3)c2)cc1C(=O)N1CCC1.SI
InChIInChI=1S/C20H17F3N6O.HIS/c1-12-15(18(30)29-7-2-8-29)9-14(11-26-12)13-3-5-24-17(10-13)27-16-4-6-25-19(28-16)20(21,22)23;1-2/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27,28);2H
InChIKeyMYLQZYLZJWNFQI-UHFFFAOYSA-N
MW574.37 g/mol
LogP5.12
Rot. Bonds4

About azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid

azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid (PubChem CID 144889457) has the molecular formula C20H18F3IN6OS and a molecular weight of 574.37 g/mol. Its IUPAC name is azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid.

Molecular Properties

Compound Nameazetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid
PubChem CID144889457
Molecular FormulaC20H18F3IN6OS
Molecular Weight574.37 g/mol
Exact Mass574.03
IUPAC Nameazetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid
SMILESCc1ncc(-c2ccnc(Nc3ccnc(C(F)(F)F)n3)c2)cc1C(=O)N1CCC1.SI
InChIInChI=1S/C20H17F3N6O.HIS/c1-12-15(18(30)29-7-2-8-29)9-14(11-26-12)13-3-5-24-17(10-13)27-16-4-6-25-19(28-16)20(21,22)23;1-2/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27,28);2H
InChIKeyMYLQZYLZJWNFQI-UHFFFAOYSA-N
XLogP5.12
TPSA83.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide;ethane
CID 144889148
N-cyclobut-2-en-1-yl-N-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyridine-3-carboxamide
CID 123771112
N-[4-[5-(ethylamino)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-methylpyrimidin-4-amine
CID 144889387
[2-(dimethylamino)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098963
2-methyl-N-[4-(6-methyl-5-phenylmethoxy-3-pyridinyl)-2-pyridinyl]pyrimidin-4-amine
CID 118249219
(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone
CID 134503225
(3-chlorophenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119099030
(2,4-dihydroxyphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 15940963
N-[4-[5-[(C,N-dimethylcarbonimidoyl)amino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 144889453
(5-amino-2-methyl-3-pyridinyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403445
[7-methyl-4-[3-(trifluoromethyl)anilino]-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 146063718
(2,4-difluorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121064733

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid?
The IUPAC name of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid (CID 144889457) is azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid.
What is the SMILES notation for azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid?
The canonical SMILES for azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid is Cc1ncc(-c2ccnc(Nc3ccnc(C(F)(F)F)n3)c2)cc1C(=O)N1CCC1.SI.
What is the InChIKey of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid?
The InChIKey is MYLQZYLZJWNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O.HIS/c1-12-15(18(30)29-7-2-8-29)9-14(11-26-12)13-3-5-24-17(10-13)27-16-4-6-25-19(28-16)20(21,22)23;1-2/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27,28);2H.
What are the key properties of azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid?
azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid has a molecular weight of 574.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[2-methyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]-3-pyridinyl]methanone;thiohypoiodous acid is sourced from PubChem (CID 144889457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).