4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid

C16H16ClF3N4O3 — CID 69018993

IUPAC4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(NC2=NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN4O.C2HF3O2/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14;3-2(4,5)1(6)7/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18);(H,6,7)/t11-,12-;/m1./s1
InChIKeyXCZIWSFRELAUKW-MNMPKAIFSA-N
MW404.78 g/mol
LogP2.37
Rot. Bonds1

About 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid

4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69018993) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID69018993
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC Name4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid
SMILESCc1c(NC2=NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN4O.C2HF3O2/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14;3-2(4,5)1(6)7/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18);(H,6,7)/t11-,12-;/m1./s1
InChIKeyXCZIWSFRELAUKW-MNMPKAIFSA-N
XLogP2.37
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid (CID 69018993) is 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid is Cc1c(NC2=NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is XCZIWSFRELAUKW-MNMPKAIFSA-N. The full InChI is InChI=1S/C14H15ClN4O.C2HF3O2/c1-8-10(3-2-9(6-16)13(8)15)18-14-17-7-11-12(20)4-5-19(11)14;3-2(4,5)1(6)7/h2-3,11-12,20H,4-5,7H2,1H3,(H,17,18);(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid?
4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 404.78 g/mol, XLogP of 2.37, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69018993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).