N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine

C21H25F3N4S — CID 130476540

IUPACN-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine
SMILESCC(C)Nc1cc(CN2CN(c3ccc(SC(F)(F)F)cc3)CC23CC3)ccn1
InChIInChI=1S/C21H25F3N4S/c1-15(2)26-19-11-16(7-10-25-19)12-28-14-27(13-20(28)8-9-20)17-3-5-18(6-4-17)29-21(22,23)24/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,25,26)
InChIKeyGGTBUSAJNDGVPJ-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.33
Rot. Bonds6

About N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine

N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine (PubChem CID 130476540) has the molecular formula C21H25F3N4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine
PubChem CID130476540
Molecular FormulaC21H25F3N4S
Molecular Weight422.52 g/mol
Exact Mass422.18
IUPAC NameN-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine
SMILESCC(C)Nc1cc(CN2CN(c3ccc(SC(F)(F)F)cc3)CC23CC3)ccn1
InChIInChI=1S/C21H25F3N4S/c1-15(2)26-19-11-16(7-10-25-19)12-28-14-27(13-20(28)8-9-20)17-3-5-18(6-4-17)29-21(22,23)24/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,25,26)
InChIKeyGGTBUSAJNDGVPJ-UHFFFAOYSA-N
XLogP5.33
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine?
The IUPAC name of N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine (CID 130476540) is N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine is CC(C)Nc1cc(CN2CN(c3ccc(SC(F)(F)F)cc3)CC23CC3)ccn1.
What is the InChIKey of N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine?
The InChIKey is GGTBUSAJNDGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4S/c1-15(2)26-19-11-16(7-10-25-19)12-28-14-27(13-20(28)8-9-20)17-3-5-18(6-4-17)29-21(22,23)24/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,25,26).
What are the key properties of N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine?
N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine has a molecular weight of 422.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 130476540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).