5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine

C20H21ClF3N7O — CID 167304908

IUPAC5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine
SMILESC[C@H]1CC2(CCN(c3cnc4c(cnn4-c4cc(N)nc(C(F)(F)F)c4Cl)n3)CC2)CO1
InChIInChI=1S/C20H21ClF3N7O/c1-11-7-19(10-32-11)2-4-30(5-3-19)15-9-26-18-12(28-15)8-27-31(18)13-6-14(25)29-17(16(13)21)20(22,23)24/h6,8-9,11H,2-5,7,10H2,1H3,(H2,25,29)/t11-/m0/s1
InChIKeyVTRKEATWUAMYFH-NSHDSACASA-N
MW467.88 g/mol
LogP3.86
Rot. Bonds2

About 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine

5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 167304908) has the molecular formula C20H21ClF3N7O and a molecular weight of 467.88 g/mol. Its IUPAC name is 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID167304908
Molecular FormulaC20H21ClF3N7O
Molecular Weight467.88 g/mol
Exact Mass467.14
IUPAC Name5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine
SMILESC[C@H]1CC2(CCN(c3cnc4c(cnn4-c4cc(N)nc(C(F)(F)F)c4Cl)n3)CC2)CO1
InChIInChI=1S/C20H21ClF3N7O/c1-11-7-19(10-32-11)2-4-30(5-3-19)15-9-26-18-12(28-15)8-27-31(18)13-6-14(25)29-17(16(13)21)20(22,23)24/h6,8-9,11H,2-5,7,10H2,1H3,(H2,25,29)/t11-/m0/s1
InChIKeyVTRKEATWUAMYFH-NSHDSACASA-N
XLogP3.86
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

(3S,4S)-8-[1-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171726055
CID 174033481
CID 174033481
(3S,4S)-8-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171726042
1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-4-methylpiperidin-4-amine
CID 167304888
5-(2,3-dichlorophenyl)-8-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[1,5-a]pyrazin-6-amine
CID 170128356
(3R)-4-[1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]morpholin-3-amine
CID 167304764
5-(6-azaspiro[2.5]octan-6-yl)-1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazine
CID 178072549
(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 174367824
5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one
CID 174367792
8-[6-amino-5-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-3-ol
CID 123255204
N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 166932670
3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
CID 174367650

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine (CID 167304908) is 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine is C[C@H]1CC2(CCN(c3cnc4c(cnn4-c4cc(N)nc(C(F)(F)F)c4Cl)n3)CC2)CO1.
What is the InChIKey of 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VTRKEATWUAMYFH-NSHDSACASA-N. The full InChI is InChI=1S/C20H21ClF3N7O/c1-11-7-19(10-32-11)2-4-30(5-3-19)15-9-26-18-12(28-15)8-27-31(18)13-6-14(25)29-17(16(13)21)20(22,23)24/h6,8-9,11H,2-5,7,10H2,1H3,(H2,25,29)/t11-/m0/s1.
What are the key properties of 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine?
5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 467.88 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazin-1-yl]-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167304908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).