N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide

C16H19F3N4O2 — CID 125244010

IUPACN-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(NC[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@@H]12)C1CC(F)(F)C1
InChIInChI=1S/C16H19F3N4O2/c17-11-4-21-15(22-5-11)23-6-12-10(8-25-13(12)7-23)3-20-14(24)9-1-16(18,19)2-9/h4-5,9-10,12-13H,1-3,6-8H2,(H,20,24)/t10-,12+,13+/m1/s1
InChIKeyGUNMJCGHUCLYLS-WXHSDQCUSA-N
MW356.35 g/mol
LogP1.23
Rot. Bonds4

About N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide

N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 125244010) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID125244010
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC NameN-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESO=C(NC[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@@H]12)C1CC(F)(F)C1
InChIInChI=1S/C16H19F3N4O2/c17-11-4-21-15(22-5-11)23-6-12-10(8-25-13(12)7-23)3-20-14(24)9-1-16(18,19)2-9/h4-5,9-10,12-13H,1-3,6-8H2,(H,20,24)/t10-,12+,13+/m1/s1
InChIKeyGUNMJCGHUCLYLS-WXHSDQCUSA-N
XLogP1.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide with MolForge

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Related Compounds

N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-cyclopropylacetamide
CID 97420648
N-[(3S,3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-2-cyclopropylacetamide
CID 97386639
2-[(3aR,7S,7aS)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97387659
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide
CID 97475581
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97476287
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97476291
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97477067
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97483270
2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 97483415
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486713
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486805

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide (CID 125244010) is N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide is O=C(NC[C@@H]1CO[C@H]2CN(c3ncc(F)cn3)C[C@@H]12)C1CC(F)(F)C1.
What is the InChIKey of N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is GUNMJCGHUCLYLS-WXHSDQCUSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c17-11-4-21-15(22-5-11)23-6-12-10(8-25-13(12)7-23)3-20-14(24)9-1-16(18,19)2-9/h4-5,9-10,12-13H,1-3,6-8H2,(H,20,24)/t10-,12+,13+/m1/s1.
What are the key properties of N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 356.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 125244010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).