N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine

C22H29F3N6O3S — CID 66732844

IUPACN-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCN(S(=O)(=O)C(F)(F)F)CC4)C3)cnc21
InChIInChI=1S/C22H29F3N6O3S/c1-2-31-20-17(14-27-31)19(28-15-6-4-3-5-7-15)16(13-26-20)18-12-21(34-29-18)8-10-30(11-9-21)35(32,33)22(23,24)25/h13-15H,2-12H2,1H3,(H,26,28)
InChIKeyMDQFRBZVCJDECN-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.00
Rot. Bonds5

About N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine

N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 66732844) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine
PubChem CID66732844
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC NameN-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCN(S(=O)(=O)C(F)(F)F)CC4)C3)cnc21
InChIInChI=1S/C22H29F3N6O3S/c1-2-31-20-17(14-27-31)19(28-15-6-4-3-5-7-15)16(13-26-20)18-12-21(34-29-18)8-10-30(11-9-21)35(32,33)22(23,24)25/h13-15H,2-12H2,1H3,(H,26,28)
InChIKeyMDQFRBZVCJDECN-UHFFFAOYSA-N
XLogP4.00
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine (CID 66732844) is N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCN(S(=O)(=O)C(F)(F)F)CC4)C3)cnc21.
What is the InChIKey of N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is MDQFRBZVCJDECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S/c1-2-31-20-17(14-27-31)19(28-15-6-4-3-5-7-15)16(13-26-20)18-12-21(34-29-18)8-10-30(11-9-21)35(32,33)22(23,24)25/h13-15H,2-12H2,1H3,(H,26,28).
What are the key properties of N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine?
N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 514.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-ethyl-5-[8-(trifluoromethylsulfonyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 66732844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).