(3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C18H26F3N5O4 — CID 155830482

IUPAC(3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CC[C@H]2OCC[C@@]2(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)15(22)21-10-4-13-16(12-21,6-11-23-13)5-9-19-14-17-7-3-8-18-14;3-2(4,5)1(6)7/h3,7-8,13H,4-6,9-12H2,1-2H3,(H,17,18,19);(H,6,7)/t13-,16+;/m1./s1
InChIKeyWLCOJTJZBOYPNI-CACIRBSMSA-N
MW433.43 g/mol
LogP2.07
Rot. Bonds4

About (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

(3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155830482) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155830482
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC Name(3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CC[C@H]2OCC[C@@]2(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)15(22)21-10-4-13-16(12-21,6-11-23-13)5-9-19-14-17-7-3-8-18-14;3-2(4,5)1(6)7/h3,7-8,13H,4-6,9-12H2,1-2H3,(H,17,18,19);(H,6,7)/t13-,16+;/m1./s1
InChIKeyWLCOJTJZBOYPNI-CACIRBSMSA-N
XLogP2.07
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
CID 97477281
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-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
(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
(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-[2-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-2-methoxyacetamide
CID 98894686
N-[2-[(3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-2-methoxyacetamide
CID 124793125
3-[2-[(3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea
CID 125246360
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824035

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155830482) is (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CC[C@H]2OCC[C@@]2(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WLCOJTJZBOYPNI-CACIRBSMSA-N. The full InChI is InChI=1S/C16H25N5O2.C2HF3O2/c1-20(2)15(22)21-10-4-13-16(12-21,6-11-23-13)5-9-19-14-17-7-3-8-18-14;3-2(4,5)1(6)7/h3,7-8,13H,4-6,9-12H2,1-2H3,(H,17,18,19);(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N,N-dimethyl-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).