(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

C20H21ClF3N7O — CID 171726055

IUPAC(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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4ccnc(C(F)(F)F)c4Cl)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H21ClF3N7O/c1-11-16(25)19(10-32-11)3-6-30(7-4-19)14-9-27-18-12(29-14)8-28-31(18)13-2-5-26-17(15(13)21)20(22,23)24/h2,5,8-9,11,16H,3-4,6-7,10,25H2,1H3/t11-,16+/m0/s1
InChIKeyIEKYBDMLFCPCTD-MEDUHNTESA-N
MW467.88 g/mol
LogP3.22
Rot. Bonds2

About (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

(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 (PubChem CID 171726055) has the molecular formula C20H21ClF3N7O and a molecular weight of 467.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171726055
Molecular FormulaC20H21ClF3N7O
Molecular Weight467.88 g/mol
Exact Mass467.14
IUPAC Name(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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4ccnc(C(F)(F)F)c4Cl)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H21ClF3N7O/c1-11-16(25)19(10-32-11)3-6-30(7-4-19)14-9-27-18-12(29-14)8-28-31(18)13-2-5-26-17(15(13)21)20(22,23)24/h2,5,8-9,11,16H,3-4,6-7,10,25H2,1H3/t11-,16+/m0/s1
InChIKeyIEKYBDMLFCPCTD-MEDUHNTESA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
CID 174033481
CID 174033481
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
(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485685
(3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 158418048
1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-4-methylpiperidin-4-amine
CID 167304888
6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166465089
[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
CID 162523201
(3S,4S)-8-[6-(3,4-dihydro-2H-quinolin-1-yl)pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485570
(3S,4S)-3-methyl-8-[6-(1-methylpyrrolo[2,3-b]pyridin-4-yl)sulfanylpyrido[2,3-b]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146554245
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;butanedioic acid
CID 146454292
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OCC2(CCN(c3cnc4c(cnn4-c4ccnc(C(F)(F)F)c4Cl)n3)CC2)[C@@H]1N.
What is the InChIKey of (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?
The InChIKey is IEKYBDMLFCPCTD-MEDUHNTESA-N. The full InChI is InChI=1S/C20H21ClF3N7O/c1-11-16(25)19(10-32-11)3-6-30(7-4-19)14-9-27-18-12(29-14)8-28-31(18)13-2-5-26-17(15(13)21)20(22,23)24/h2,5,8-9,11,16H,3-4,6-7,10,25H2,1H3/t11-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.88 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171726055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).