(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155824062

IUPAC(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)NCC4CC4)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-21-10-14(9-20-21)11-22-6-4-17-16(12-22)15(5-7-24-17)18(23)19-8-13-2-3-13;3-2(4,5)1(6)7/h9-10,13,15-17H,2-8,11-12H2,1H3,(H,19,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyJZPDSJWPUFAHPW-UATJXVQHSA-N
MW446.47 g/mol
LogP1.81
Rot. Bonds5

About (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824062) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824062
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)NCC4CC4)[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-21-10-14(9-20-21)11-22-6-4-17-16(12-22)15(5-7-24-17)18(23)19-8-13-2-3-13;3-2(4,5)1(6)7/h9-10,13,15-17H,2-8,11-12H2,1H3,(H,19,23);(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyJZPDSJWPUFAHPW-UATJXVQHSA-N
XLogP1.81
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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 (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155824062) is (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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 (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)NCC4CC4)[C@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JZPDSJWPUFAHPW-UATJXVQHSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-21-10-14(9-20-21)11-22-6-4-17-16(12-22)15(5-7-24-17)18(23)19-8-13-2-3-13;3-2(4,5)1(6)7/h9-10,13,15-17H,2-8,11-12H2,1H3,(H,19,23);(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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 446.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-(cyclopropylmethyl)-6-[(1-methylpyrazol-4-yl)methyl]-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 155824062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).