N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide

C19H19F3N4O5 — CID 663160

IUPACN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CCCCC1
InChIInChI=1S/C19H19F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h4,7-8,10H,1-3,5-6,9H2,(H,23,29)(H,25,27)(H,24,28,30)
InChIKeyTXDFOUIIROWEGL-UHFFFAOYSA-N
MW440.38 g/mol
LogP1.58
Rot. Bonds4

About N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide (PubChem CID 663160) has the molecular formula C19H19F3N4O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide
PubChem CID663160
Molecular FormulaC19H19F3N4O5
Molecular Weight440.38 g/mol
Exact Mass440.13
IUPAC NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CCCCC1
InChIInChI=1S/C19H19F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h4,7-8,10H,1-3,5-6,9H2,(H,23,29)(H,25,27)(H,24,28,30)
InChIKeyTXDFOUIIROWEGL-UHFFFAOYSA-N
XLogP1.58
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide (CID 663160) is N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)C1CCCCC1.
What is the InChIKey of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide?
The InChIKey is TXDFOUIIROWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h4,7-8,10H,1-3,5-6,9H2,(H,23,29)(H,25,27)(H,24,28,30).
What are the key properties of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide?
N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide has a molecular weight of 440.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 663160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).