CID 174033481

C20H19ClF3N6OSSi — CID 174033481

IUPAC—
SMILESC[C@]1(C[Si])OCC2(CCN(c3cnc4c(cnn4-c4ccnc(C(F)(F)F)c4Cl)n3)CC2)S1
InChIInChI=1S/C20H19ClF3N6OSSi/c1-18(11-33)31-10-19(32-18)3-6-29(7-4-19)14-9-26-17-12(28-14)8-27-30(17)13-2-5-25-16(15(13)21)20(22,23)24/h2,5,8-9H,3-4,6-7,10-11H2,1H3/t18-/m0/s1
InChIKeyHEBQALNUMVYMPV-SFHVURJKSA-N
MW512.01 g/mol
LogP4.29
Rot. Bonds3

About CID 174033481

CID 174033481 (PubChem CID 174033481) has the molecular formula C20H19ClF3N6OSSi and a molecular weight of 512.01 g/mol.

Molecular Properties

Compound NameCID 174033481
PubChem CID174033481
Molecular FormulaC20H19ClF3N6OSSi
Molecular Weight512.01 g/mol
Exact Mass511.08
IUPAC Name—
SMILESC[C@]1(C[Si])OCC2(CCN(c3cnc4c(cnn4-c4ccnc(C(F)(F)F)c4Cl)n3)CC2)S1
InChIInChI=1S/C20H19ClF3N6OSSi/c1-18(11-33)31-10-19(32-18)3-6-29(7-4-19)14-9-26-17-12(28-14)8-27-30(17)13-2-5-25-16(15(13)21)20(22,23)24/h2,5,8-9H,3-4,6-7,10-11H2,1H3/t18-/m0/s1
InChIKeyHEBQALNUMVYMPV-SFHVURJKSA-N
XLogP4.29
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]-4-methylpiperidin-4-amine
CID 167304888
(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
2-[[1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]amino]ethanol
CID 167304886
(3R)-4-[1-[1-(2,3-dichlorophenyl)pyrazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl]morpholin-3-amine
CID 167304764
2-(4,4-dimethylpiperidin-1-yl)-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine
CID 135194206
5-(6-azaspiro[2.5]octan-6-yl)-1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazine
CID 178072549
6-chloro-2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)quinoxaline
CID 172893506
3-methoxy-2-(trifluoromethyl)pyridine;1-(3-methylcyclobutyl)-6-piperidin-1-ylpyrazolo[3,4-b]pyrazine
CID 166104726
1-(2,2-difluoroethyl)-6-[4-[1-[2-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 166104302
2-[[4-[2-(4-amino-4-methylpiperidin-1-yl)pyrido[2,3-b]pyrazin-6-yl]-3-chloro-2-pyridinyl]amino]ethanol
CID 146554058

Frequently Asked Questions

What is the IUPAC name of CID 174033481?
The IUPAC name of CID 174033481 (CID 174033481) is not available.
What is the SMILES notation for CID 174033481?
The canonical SMILES for CID 174033481 is C[C@]1(C[Si])OCC2(CCN(c3cnc4c(cnn4-c4ccnc(C(F)(F)F)c4Cl)n3)CC2)S1.
What is the InChIKey of CID 174033481?
The InChIKey is HEBQALNUMVYMPV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClF3N6OSSi/c1-18(11-33)31-10-19(32-18)3-6-29(7-4-19)14-9-26-17-12(28-14)8-27-30(17)13-2-5-25-16(15(13)21)20(22,23)24/h2,5,8-9H,3-4,6-7,10-11H2,1H3/t18-/m0/s1.
What are the key properties of CID 174033481?
CID 174033481 has a molecular weight of 512.01 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174033481 is sourced from PubChem (CID 174033481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).