2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155830223

IUPAC2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@H]21)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-16(20-9-12-2-3-12)8-15-14-4-7-21(10-13(14)11-23-15)17-18-5-1-6-19-17;3-2(4,5)1(6)7/h1,5-6,12-15H,2-4,7-11H2,(H,20,22);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyNNNRDFSYYJWIDK-QRWISWEOSA-N
MW430.43 g/mol
LogP1.87
Rot. Bonds5

About 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155830223) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155830223
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@H]21)NCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-16(20-9-12-2-3-12)8-15-14-4-7-21(10-13(14)11-23-15)17-18-5-1-6-19-17;3-2(4,5)1(6)7/h1,5-6,12-15H,2-4,7-11H2,(H,20,22);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyNNNRDFSYYJWIDK-QRWISWEOSA-N
XLogP1.87
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155830223) is 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@H]21)NCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NNNRDFSYYJWIDK-QRWISWEOSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c22-16(20-9-12-2-3-12)8-15-14-4-7-21(10-13(14)11-23-15)17-18-5-1-6-19-17;3-2(4,5)1(6)7/h1,5-6,12-15H,2-4,7-11H2,(H,20,22);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).