N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid

C18H24F3N5O5 — CID 155840451

IUPACN-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O3.C2HF3O2/c1-11(22)19-8-15(23)21-6-3-13-12(9-21)10-24-14(13)7-20-16-17-4-2-5-18-16;3-2(4,5)1(6)7/h2,4-5,12-14H,3,6-10H2,1H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyTVEQHORQRJTJHX-NNNATCHMSA-N
MW447.41 g/mol
LogP0.52
Rot. Bonds5

About N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155840451) has the molecular formula C18H24F3N5O5 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155840451
Molecular FormulaC18H24F3N5O5
Molecular Weight447.41 g/mol
Exact Mass447.17
IUPAC NameN-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O3.C2HF3O2/c1-11(22)19-8-15(23)21-6-3-13-12(9-21)10-24-14(13)7-20-16-17-4-2-5-18-16;3-2(4,5)1(6)7/h2,4-5,12-14H,3,6-10H2,1H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyTVEQHORQRJTJHX-NNNATCHMSA-N
XLogP0.52
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
2-(Dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118745071
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021560
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021673
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021888
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127022398
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166853983
1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166854408

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid (CID 155840451) is N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is TVEQHORQRJTJHX-NNNATCHMSA-N. The full InChI is InChI=1S/C16H23N5O3.C2HF3O2/c1-11(22)19-8-15(23)21-6-3-13-12(9-21)10-24-14(13)7-20-16-17-4-2-5-18-16;3-2(4,5)1(6)7/h2,4-5,12-14H,3,6-10H2,1H3,(H,19,22)(H,17,18,20);(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).