3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol

C23H25F3N8O — CID 174195739

IUPAC3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
SMILESC[C@@H]1CCN(c2cnc(C(F)(F)F)cn2)CCN1C(O)C(=C(N)c1ncccn1)c1ccccn1
InChIInChI=1S/C23H25F3N8O/c1-15-6-10-33(18-14-31-17(13-32-18)23(24,25)26)11-12-34(15)22(35)19(16-5-2-3-7-28-16)20(27)21-29-8-4-9-30-21/h2-5,7-9,13-15,22,35H,6,10-12,27H2,1H3/t15-,22?/m1/s1
InChIKeyFHRGNNKATYTPJB-JGHKVMFLSA-N
MW486.50 g/mol
LogP2.43
Rot. Bonds5

About 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol

3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol (PubChem CID 174195739) has the molecular formula C23H25F3N8O and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol.

Molecular Properties

Compound Name3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
PubChem CID174195739
Molecular FormulaC23H25F3N8O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
SMILESC[C@@H]1CCN(c2cnc(C(F)(F)F)cn2)CCN1C(O)C(=C(N)c1ncccn1)c1ccccn1
InChIInChI=1S/C23H25F3N8O/c1-15-6-10-33(18-14-31-17(13-32-18)23(24,25)26)11-12-34(15)22(35)19(16-5-2-3-7-28-16)20(27)21-29-8-4-9-30-21/h2-5,7-9,13-15,22,35H,6,10-12,27H2,1H3/t15-,22?/m1/s1
InChIKeyFHRGNNKATYTPJB-JGHKVMFLSA-N
XLogP2.43
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol with MolForge

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Related Compounds

(E)-3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol
CID 170965343
(E)-3-amino-3-(2-fluorophenyl)-1-[7-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-pyridin-2-ylprop-2-en-1-one
CID 170965307
N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-amine;hydrochloride
CID 161351498
[3-(2,3-dihydropyridin-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]methanone
CID 170965223
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(4-methylpiperidin-1-yl)-[5-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109275060
5-[5-(trifluoromethyl)pyrazin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 175970009
5-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122054778
(4R)-4-methyl-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 135194191
5-(4-tert-butylpiperidin-1-yl)pyrazin-2-amine
CID 80652911
N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
CID 154035549

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol?
The IUPAC name of 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol (CID 174195739) is 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol.
What is the SMILES notation for 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol?
The canonical SMILES for 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol is C[C@@H]1CCN(c2cnc(C(F)(F)F)cn2)CCN1C(O)C(=C(N)c1ncccn1)c1ccccn1.
What is the InChIKey of 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol?
The InChIKey is FHRGNNKATYTPJB-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H25F3N8O/c1-15-6-10-33(18-14-31-17(13-32-18)23(24,25)26)11-12-34(15)22(35)19(16-5-2-3-7-28-16)20(27)21-29-8-4-9-30-21/h2-5,7-9,13-15,22,35H,6,10-12,27H2,1H3/t15-,22?/m1/s1.
What are the key properties of 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol?
3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol has a molecular weight of 486.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(7R)-7-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]-1,4-diazepan-1-yl]-2-pyridin-2-yl-3-pyrimidin-2-ylprop-2-en-1-ol is sourced from PubChem (CID 174195739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).