(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O5 — CID 155824823

IUPAC(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H]3OCC[C@H](C(=O)NCC4CC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-8-16(20-11-21-17)22-6-4-15-14(10-22)13(5-7-25-15)18(23)19-9-12-2-3-12;3-2(4,5)1(6)7/h8,11-15H,2-7,9-10H2,1H3,(H,19,23);(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyMGHFKJMNMQZPSK-HWKASLJMSA-N
MW460.45 g/mol
LogP1.88
Rot. Bonds5

About (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824823) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824823
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H]3OCC[C@H](C(=O)NCC4CC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-8-16(20-11-21-17)22-6-4-15-14(10-22)13(5-7-25-15)18(23)19-9-12-2-3-12;3-2(4,5)1(6)7/h8,11-15H,2-7,9-10H2,1H3,(H,19,23);(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyMGHFKJMNMQZPSK-HWKASLJMSA-N
XLogP1.88
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155824823) is (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@@H]3OCC[C@H](C(=O)NCC4CC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MGHFKJMNMQZPSK-HWKASLJMSA-N. The full InChI is InChI=1S/C18H26N4O3.C2HF3O2/c1-24-17-8-16(20-11-21-17)22-6-4-15-14(10-22)13(5-7-25-15)18(23)19-9-12-2-3-12;3-2(4,5)1(6)7/h8,11-15H,2-7,9-10H2,1H3,(H,19,23);(H,6,7)/t13-,14+,15-;/m0./s1.
What are the key properties of (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-N-(cyclopropylmethyl)-6-(6-methoxypyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).