10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

C26H21F2N5S — CID 163296718

IUPAC10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CC(F)(F)C6)cc5)cc3-4)cc21
InChIInChI=1S/C26H21F2N5S/c1-32-21-8-17(6-7-18(21)11-29-32)24-20-10-23-19(25(20)31-30-24)9-22(34-23)16-4-2-15(3-5-16)12-33-13-26(27,28)14-33/h2-9,11H,10,12-14H2,1H3,(H,30,31)
InChIKeyOIQAGDXYNWJBKC-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.71
Rot. Bonds4

About 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (PubChem CID 163296718) has the molecular formula C26H21F2N5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.

Molecular Properties

Compound Name10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
PubChem CID163296718
Molecular FormulaC26H21F2N5S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Name10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESCn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CC(F)(F)C6)cc5)cc3-4)cc21
InChIInChI=1S/C26H21F2N5S/c1-32-21-8-17(6-7-18(21)11-29-32)24-20-10-23-19(25(20)31-30-24)9-22(34-23)16-4-2-15(3-5-16)12-33-13-26(27,28)14-33/h2-9,11H,10,12-14H2,1H3,(H,30,31)
InChIKeyOIQAGDXYNWJBKC-UHFFFAOYSA-N
XLogP5.71
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The IUPAC name of 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (CID 163296718) is 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.
What is the SMILES notation for 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The canonical SMILES for 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is Cn1ncc2ccc(-c3n[nH]c4c3Cc3sc(-c5ccc(CN6CC(F)(F)C6)cc5)cc3-4)cc21.
What is the InChIKey of 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The InChIKey is OIQAGDXYNWJBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5S/c1-32-21-8-17(6-7-18(21)11-29-32)24-20-10-23-19(25(20)31-30-24)9-22(34-23)16-4-2-15(3-5-16)12-33-13-26(27,28)14-33/h2-9,11H,10,12-14H2,1H3,(H,30,31).
What are the key properties of 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene has a molecular weight of 473.55 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-5-(1-methylindazol-6-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is sourced from PubChem (CID 163296718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).