(3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide

C18H19FN6O — CID 122590857

IUPAC(3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)cn1
InChIInChI=1S/C18H19FN6O/c1-23-8-14(7-21-23)12-2-3-16(15(19)6-12)22-18(26)25-5-4-13-9-24(11-20)10-17(13)25/h2-3,6-8,13,17H,4-5,9-10H2,1H3,(H,22,26)/t13-,17+/m1/s1
InChIKeyWGPCDXBJDJWDQB-DYVFJYSZSA-N
MW354.39 g/mol
LogP2.25
Rot. Bonds2

About (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide

(3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 122590857) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID122590857
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name(3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)cn1
InChIInChI=1S/C18H19FN6O/c1-23-8-14(7-21-23)12-2-3-16(15(19)6-12)22-18(26)25-5-4-13-9-24(11-20)10-17(13)25/h2-3,6-8,13,17H,4-5,9-10H2,1H3,(H,22,26)/t13-,17+/m1/s1
InChIKeyWGPCDXBJDJWDQB-DYVFJYSZSA-N
XLogP2.25
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (CID 122590857) is (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is Cn1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)cn1.
What is the InChIKey of (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is WGPCDXBJDJWDQB-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-23-8-14(7-21-23)12-2-3-16(15(19)6-12)22-18(26)25-5-4-13-9-24(11-20)10-17(13)25/h2-3,6-8,13,17H,4-5,9-10H2,1H3,(H,22,26)/t13-,17+/m1/s1.
What are the key properties of (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyano-N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 122590857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).