N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide

C16H17FN4O2S — CID 97474227

IUPACN-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2)c1ccsc1
InChIInChI=1S/C16H17FN4O2S/c17-13-3-18-15(19-4-13)21-5-12-6-23-10-16(12,9-21)8-20-14(22)11-1-2-24-7-11/h1-4,7,12H,5-6,8-10H2,(H,20,22)/t12-,16+/m1/s1
InChIKeyIRGPEZQJBINNQT-WBMJQRKESA-N
MW348.40 g/mol
LogP1.56
Rot. Bonds4

About N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide

N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide (PubChem CID 97474227) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide
PubChem CID97474227
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC NameN-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2)c1ccsc1
InChIInChI=1S/C16H17FN4O2S/c17-13-3-18-15(19-4-13)21-5-12-6-23-10-16(12,9-21)8-20-14(22)11-1-2-24-7-11/h1-4,7,12H,5-6,8-10H2,(H,20,22)/t12-,16+/m1/s1
InChIKeyIRGPEZQJBINNQT-WBMJQRKESA-N
XLogP1.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(5aR,8aS)-7-(5-fluoropyrimidin-2-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone
CID 97420305
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422304
[8-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449
[2-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97449613
[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97453113
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486534
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486536
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486539
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486542
(3-((5-Fluoropyrimidin-2-yl)oxy)pyrrolidin-1-yl)(thiophen-3-yl)methanone
CID 119100407
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124233696
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide
CID 124780372

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide (CID 97474227) is N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide is O=C(NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2)c1ccsc1.
What is the InChIKey of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide?
The InChIKey is IRGPEZQJBINNQT-WBMJQRKESA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-13-3-18-15(19-4-13)21-5-12-6-23-10-16(12,9-21)8-20-14(22)11-1-2-24-7-11/h1-4,7,12H,5-6,8-10H2,(H,20,22)/t12-,16+/m1/s1.
What are the key properties of N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide?
N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 97474227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).