2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

C22H21F3N4O — CID 121417253

IUPAC2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4CC(F)(F)F)C[C@@H]32)c1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)12-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)14-28)20-11-15(13-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,12,14H2/t16-,19-/m0/s1
InChIKeyDNORLDWYSHAMGY-LPHOPBHVSA-N
MW414.43 g/mol
LogP3.80
Rot. Bonds3

About 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile

2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417253) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417253
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4CC(F)(F)F)C[C@@H]32)c1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)12-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)14-28)20-11-15(13-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,12,14H2/t16-,19-/m0/s1
InChIKeyDNORLDWYSHAMGY-LPHOPBHVSA-N
XLogP3.80
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417253) is 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4CC(F)(F)F)C[C@@H]32)c1.
What is the InChIKey of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is DNORLDWYSHAMGY-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)12-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)14-28)20-11-15(13-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,12,14H2/t16-,19-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 414.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-6-[2-(2,2,2-trifluoroethyl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).