3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H27ClFN5O2S — CID 162744978

IUPAC3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6cn(CC7(F)CCNCC7)nc56)c4s3)C(=O)C21
InChIInChI=1S/C28H27ClFN5O2S/c1-27(2)21-22(27)26(37)35(25(21)36)13-17-11-20-24(38-17)18(3-6-32-20)19-10-16(29)9-15-12-34(33-23(15)19)14-28(30)4-7-31-8-5-28/h3,6,9-12,21-22,31H,4-5,7-8,13-14H2,1-2H3
InChIKeyRFFYCVAQWMNGNQ-UHFFFAOYSA-N
MW552.08 g/mol
LogP5.20
Rot. Bonds5

About 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 162744978) has the molecular formula C28H27ClFN5O2S and a molecular weight of 552.08 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID162744978
Molecular FormulaC28H27ClFN5O2S
Molecular Weight552.08 g/mol
Exact Mass551.16
IUPAC Name3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6cn(CC7(F)CCNCC7)nc56)c4s3)C(=O)C21
InChIInChI=1S/C28H27ClFN5O2S/c1-27(2)21-22(27)26(37)35(25(21)36)13-17-11-20-24(38-17)18(3-6-32-20)19-10-16(29)9-15-12-34(33-23(15)19)14-28(30)4-7-31-8-5-28/h3,6,9-12,21-22,31H,4-5,7-8,13-14H2,1-2H3
InChIKeyRFFYCVAQWMNGNQ-UHFFFAOYSA-N
XLogP5.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 162744978) is 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)cc6cn(CC7(F)CCNCC7)nc56)c4s3)C(=O)C21.
What is the InChIKey of 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is RFFYCVAQWMNGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2S/c1-27(2)21-22(27)26(37)35(25(21)36)13-17-11-20-24(38-17)18(3-6-32-20)19-10-16(29)9-15-12-34(33-23(15)19)14-28(30)4-7-31-8-5-28/h3,6,9-12,21-22,31H,4-5,7-8,13-14H2,1-2H3.
What are the key properties of 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 552.08 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[(4-fluoropiperidin-4-yl)methyl]indazol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 162744978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).