9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione

C24H28F3N5O4S — CID 59279692

IUPAC9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(N)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C24H28F3N5O4S/c1-13(2)32-21(34)23(36-22(32)35)8-3-9-31(12-23)14-6-10-30(11-7-14)20(33)17-15-4-5-16(24(25,26)27)29-19(15)37-18(17)28/h4-5,13-14H,3,6-12,28H2,1-2H3
InChIKeyBLSNRAQDIUPGMX-UHFFFAOYSA-N
MW539.58 g/mol
LogP3.72
Rot. Bonds3

About 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione

9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione (PubChem CID 59279692) has the molecular formula C24H28F3N5O4S and a molecular weight of 539.58 g/mol. Its IUPAC name is 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione
PubChem CID59279692
Molecular FormulaC24H28F3N5O4S
Molecular Weight539.58 g/mol
Exact Mass539.18
IUPAC Name9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(N)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C24H28F3N5O4S/c1-13(2)32-21(34)23(36-22(32)35)8-3-9-31(12-23)14-6-10-30(11-7-14)20(33)17-15-4-5-16(24(25,26)27)29-19(15)37-18(17)28/h4-5,13-14H,3,6-12,28H2,1-2H3
InChIKeyBLSNRAQDIUPGMX-UHFFFAOYSA-N
XLogP3.72
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione (CID 59279692) is 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(N)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O.
What is the InChIKey of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is BLSNRAQDIUPGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4S/c1-13(2)32-21(34)23(36-22(32)35)8-3-9-31(12-23)14-6-10-30(11-7-14)20(33)17-15-4-5-16(24(25,26)27)29-19(15)37-18(17)28/h4-5,13-14H,3,6-12,28H2,1-2H3.
What are the key properties of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione?
9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 539.58 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).