N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 127023101

IUPACN-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(C2CCCC2)C[C@@H]2CCCO[C@@H]21)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-18(15-10-19-7-8-20-15)21-16-12-22(14-5-1-2-6-14)11-13-4-3-9-24-17(13)16;3-2(4,5)1(6)7/h7-8,10,13-14,16-17H,1-6,9,11-12H2,(H,21,23);(H,6,7)/t13-,16+,17-;/m0./s1
InChIKeyBASVWJFFIVPWMJ-RIESPBDDSA-N
MW444.45 g/mol
LogP2.26
Rot. Bonds3

About N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023101) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023101
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC NameN-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(C2CCCC2)C[C@@H]2CCCO[C@@H]21)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-18(15-10-19-7-8-20-15)21-16-12-22(14-5-1-2-6-14)11-13-4-3-9-24-17(13)16;3-2(4,5)1(6)7/h7-8,10,13-14,16-17H,1-6,9,11-12H2,(H,21,23);(H,6,7)/t13-,16+,17-;/m0./s1
InChIKeyBASVWJFFIVPWMJ-RIESPBDDSA-N
XLogP2.26
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
CID 97950016
N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
CID 98810900
[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021320
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024036
5-[1-(1-Morpholin-4-ylcyclopentyl)ethylcarbamoyl]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 132387321
N-[(3S,3aR,7aR)-1-(oxolan-3-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827567
N-[(4aS,8R,8aS)-6-(cyclopropylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827983
[3-(Dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828671
N-[(4aS,8R,8aS)-6-propyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828905
N-[(3S,3aS,7aS)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829329
N-[(3S,3aR,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831251
N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155831554

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127023101) is N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN(C2CCCC2)C[C@@H]2CCCO[C@@H]21)c1cnccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BASVWJFFIVPWMJ-RIESPBDDSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c23-18(15-10-19-7-8-20-15)21-16-12-22(14-5-1-2-6-14)11-13-4-3-9-24-17(13)16;3-2(4,5)1(6)7/h7-8,10,13-14,16-17H,1-6,9,11-12H2,(H,21,23);(H,6,7)/t13-,16+,17-;/m0./s1.
What are the key properties of N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).