(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

C18H23F3N4O4 — CID 155824035

IUPAC(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
SMILESO=C(NCC1CC1)[C@@H]1CN(c2ccncn2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(18-7-11-1-2-11)13-8-20(15-3-5-17-10-19-15)9-14-12(13)4-6-22-14;3-2(4,5)1(6)7/h3,5,10-14H,1-2,4,6-9H2,(H,18,21);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyJXWUUQFMPFCMDA-SOIKFHLCSA-N
MW416.40 g/mol
LogP1.48
Rot. Bonds4

About (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

(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 (PubChem CID 155824035) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155824035
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name(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
SMILESO=C(NCC1CC1)[C@@H]1CN(c2ccncn2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(18-7-11-1-2-11)13-8-20(15-3-5-17-10-19-15)9-14-12(13)4-6-22-14;3-2(4,5)1(6)7/h3,5,10-14H,1-2,4,6-9H2,(H,18,21);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyJXWUUQFMPFCMDA-SOIKFHLCSA-N
XLogP1.48
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
CID 97388459
(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
(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
(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
(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
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023442
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023822
(3aS,4R,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364980
(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364995
(3aS,4S,7aS)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387312

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1CC1)[C@@H]1CN(c2ccncn2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is JXWUUQFMPFCMDA-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-16(18-7-11-1-2-11)13-8-20(15-3-5-17-10-19-15)9-14-12(13)4-6-22-14;3-2(4,5)1(6)7/h3,5,10-14H,1-2,4,6-9H2,(H,18,21);(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 416.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155824035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).