N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H20F7N5O6 — CID 155839434

IUPACN-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FN5O2.2C2HF3O2/c18-13-6-21-17(22-7-13)23-8-14-12(10-25-15(14)9-23)5-20-16(24)11-1-3-19-4-2-11;2*3-2(4,5)1(6)7/h1-4,6-7,12,14-15H,5,8-10H2,(H,20,24);2*(H,6,7)/t12-,14-,15-;;/m1../s1
InChIKeyKTRMQVHFDDSRHD-PSCMLOGISA-N
MW571.41 g/mol
LogP2.16
Rot. Bonds4

About N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839434) has the molecular formula C21H20F7N5O6 and a molecular weight of 571.41 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839434
Molecular FormulaC21H20F7N5O6
Molecular Weight571.41 g/mol
Exact Mass571.13
IUPAC NameN-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FN5O2.2C2HF3O2/c18-13-6-21-17(22-7-13)23-8-14-12(10-25-15(14)9-23)5-20-16(24)11-1-3-19-4-2-11;2*3-2(4,5)1(6)7/h1-4,6-7,12,14-15H,5,8-10H2,(H,20,24);2*(H,6,7)/t12-,14-,15-;;/m1../s1
InChIKeyKTRMQVHFDDSRHD-PSCMLOGISA-N
XLogP2.16
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155839434) is N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12)c1ccncc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KTRMQVHFDDSRHD-PSCMLOGISA-N. The full InChI is InChI=1S/C17H18FN5O2.2C2HF3O2/c18-13-6-21-17(22-7-13)23-8-14-12(10-25-15(14)9-23)5-20-16(24)11-1-3-19-4-2-11;2*3-2(4,5)1(6)7/h1-4,6-7,12,14-15H,5,8-10H2,(H,20,24);2*(H,6,7)/t12-,14-,15-;;/m1../s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).