7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine

C20H27ClF2N6O2S — CID 163274634

IUPAC7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC5CCC(F)(F)CC5)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C20H27ClF2N6O2S/c1-13-6-16(21)29-17(13)18(25-12-26-29)27-10-19(11-27)7-15(8-19)28(32(24,30)31)9-14-2-4-20(22,23)5-3-14/h6,12,14-15H,2-5,7-11H2,1H3,(H2,24,30,31)
InChIKeyFGJUDALUUDKSRS-UHFFFAOYSA-N
MW488.99 g/mol
LogP2.99
Rot. Bonds5

About 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine

7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 163274634) has the molecular formula C20H27ClF2N6O2S and a molecular weight of 488.99 g/mol. Its IUPAC name is 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID163274634
Molecular FormulaC20H27ClF2N6O2S
Molecular Weight488.99 g/mol
Exact Mass488.16
IUPAC Name7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC5CCC(F)(F)CC5)S(N)(=O)=O)C4)C3)c12
InChIInChI=1S/C20H27ClF2N6O2S/c1-13-6-16(21)29-17(13)18(25-12-26-29)27-10-19(11-27)7-15(8-19)28(32(24,30)31)9-14-2-4-20(22,23)5-3-14/h6,12,14-15H,2-5,7-11H2,1H3,(H2,24,30,31)
InChIKeyFGJUDALUUDKSRS-UHFFFAOYSA-N
XLogP2.99
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine (CID 163274634) is 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC5CCC(F)(F)CC5)S(N)(=O)=O)C4)C3)c12.
What is the InChIKey of 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is FGJUDALUUDKSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2N6O2S/c1-13-6-16(21)29-17(13)18(25-12-26-29)27-10-19(11-27)7-15(8-19)28(32(24,30)31)9-14-2-4-20(22,23)5-3-14/h6,12,14-15H,2-5,7-11H2,1H3,(H2,24,30,31).
What are the key properties of 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine?
7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 488.99 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[6-[(4,4-difluorocyclohexyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 163274634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).