(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

C16H22F2N4O2 — CID 97475239

IUPAC(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESCn1cc(CN2C[C@@H]3COC[C@]3(C(=O)NC3CC(F)(F)C3)C2)cn1
InChIInChI=1S/C16H22F2N4O2/c1-21-5-11(4-19-21)6-22-7-12-8-24-10-15(12,9-22)14(23)20-13-2-16(17,18)3-13/h4-5,12-13H,2-3,6-10H2,1H3,(H,20,23)/t12-,15-/m1/s1
InChIKeyZZLYTFBHZPTNFO-IUODEOHRSA-N
MW340.37 g/mol
LogP0.78
Rot. Bonds4

About (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 97475239) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID97475239
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESCn1cc(CN2C[C@@H]3COC[C@]3(C(=O)NC3CC(F)(F)C3)C2)cn1
InChIInChI=1S/C16H22F2N4O2/c1-21-5-11(4-19-21)6-22-7-12-8-24-10-15(12,9-22)14(23)20-13-2-16(17,18)3-13/h4-5,12-13H,2-3,6-10H2,1H3,(H,20,23)/t12-,15-/m1/s1
InChIKeyZZLYTFBHZPTNFO-IUODEOHRSA-N
XLogP0.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 97475239) is (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is Cn1cc(CN2C[C@@H]3COC[C@]3(C(=O)NC3CC(F)(F)C3)C2)cn1.
What is the InChIKey of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is ZZLYTFBHZPTNFO-IUODEOHRSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-21-5-11(4-19-21)6-22-7-12-8-24-10-15(12,9-22)14(23)20-13-2-16(17,18)3-13/h4-5,12-13H,2-3,6-10H2,1H3,(H,20,23)/t12-,15-/m1/s1.
What are the key properties of (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 97475239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).