N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O6S — CID 155848575

IUPACN-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CC[C@@]3(C[C@H](NC(=O)c4cccnc4)CCO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2S.2C2HF3O2/c1-12-20-21-16(25-12)22-7-5-17(11-22)9-14(4-8-24-17)19-15(23)13-3-2-6-18-10-13;2*3-2(4,5)1(6)7/h2-3,6,10,14H,4-5,7-9,11H2,1H3,(H,19,23);2*(H,6,7)/t14-,17-;;/m1../s1
InChIKeyMHXBQMLNSXFIHC-LVVRIOTCSA-N
MW587.50 g/mol
LogP3.07
Rot. Bonds3

About N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848575) has the molecular formula C21H23F6N5O6S and a molecular weight of 587.50 g/mol. Its IUPAC name is N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848575
Molecular FormulaC21H23F6N5O6S
Molecular Weight587.50 g/mol
Exact Mass587.13
IUPAC NameN-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CC[C@@]3(C[C@H](NC(=O)c4cccnc4)CCO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O2S.2C2HF3O2/c1-12-20-21-16(25-12)22-7-5-17(11-22)9-14(4-8-24-17)19-15(23)13-3-2-6-18-10-13;2*3-2(4,5)1(6)7/h2-3,6,10,14H,4-5,7-9,11H2,1H3,(H,19,23);2*(H,6,7)/t14-,17-;;/m1../s1
InChIKeyMHXBQMLNSXFIHC-LVVRIOTCSA-N
XLogP3.07
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

N-[(5R,9R)-2-(furan-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155854554
(3S,5S)-7-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826260
N-[(5R,9R)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 97476036
N-[(5S,9S)-2-(1,3-thiazol-2-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 124780444
N-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 97476031
N-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-4-carboxamide
CID 97475846
8-[(5-methyl-3-pyridinyl)methoxy]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851885
1-methyl-N-[(5S,9S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazole-4-carboxamide
CID 124820308
N-[(5R,9S)-2-(oxan-4-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155855812
2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-pyridin-3-yloxy-5-oxa-2-azaspiro[3.5]nonane
CID 131653298
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
N-[(5S,9R)-2-methylsulfonyl-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-4-carboxamide
CID 124782327

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155848575) is N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CC[C@@]3(C[C@H](NC(=O)c4cccnc4)CCO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MHXBQMLNSXFIHC-LVVRIOTCSA-N. The full InChI is InChI=1S/C17H21N5O2S.2C2HF3O2/c1-12-20-21-16(25-12)22-7-5-17(11-22)9-14(4-8-24-17)19-15(23)13-3-2-6-18-10-13;2*3-2(4,5)1(6)7/h2-3,6,10,14H,4-5,7-9,11H2,1H3,(H,19,23);2*(H,6,7)/t14-,17-;;/m1../s1.
What are the key properties of N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.50 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).