(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 127022239

IUPAC(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H](C(=O)NCC3CC3)[C@@H]3CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-23-16-6-15(19-10-20-16)21-8-13(12-4-5-24-14(12)9-21)17(22)18-7-11-2-3-11;3-2(4,5)1(6)7/h6,10-14H,2-5,7-9H2,1H3,(H,18,22);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyKFYJTOSIIWOHSL-NPTJMSEESA-N
MW446.43 g/mol
LogP1.49
Rot. Bonds5

About (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022239) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022239
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H](C(=O)NCC3CC3)[C@@H]3CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O3.C2HF3O2/c1-23-16-6-15(19-10-20-16)21-8-13(12-4-5-24-14(12)9-21)17(22)18-7-11-2-3-11;3-2(4,5)1(6)7/h6,10-14H,2-5,7-9H2,1H3,(H,18,22);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyKFYJTOSIIWOHSL-NPTJMSEESA-N
XLogP1.49
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,4S,7aR)-N-cyclopropyl-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 124797865
(4R,4aR,8aR)-6-(6-methoxypyrimidin-4-yl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155828919
(3aR,4S,7aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 124781316
N-[[(1S,3aR,7aR)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155853665
5-(6-methoxypyrimidin-4-yl)-N-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155864316
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155863180
(2S,3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 98777397
6-[2-[(3R,3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155852896
2-[(2R,3aS,6aS)-5-(6-methoxypyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155846469
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(6-methoxypyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155840273
(3aS,4S,7aS)-6-benzyl-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155824688

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127022239) is (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@H](C(=O)NCC3CC3)[C@@H]3CCO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KFYJTOSIIWOHSL-NPTJMSEESA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c1-23-16-6-15(19-10-20-16)21-8-13(12-4-5-24-14(12)9-21)17(22)18-7-11-2-3-11;3-2(4,5)1(6)7/h6,10-14H,2-5,7-9H2,1H3,(H,18,22);(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).