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

C22H22F2N4O2 — CID 121417293

IUPAC2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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)c4ccccc4OCC(F)F)C[C@@H]32)c1
InChIInChI=1S/C22H22F2N4O2/c23-20(24)14-30-19-4-2-1-3-17(19)22(29)27-9-6-16-7-10-28(18(16)13-27)21-11-15(12-25)5-8-26-21/h1-5,8,11,16,18,20H,6-7,9-10,13-14H2/t16-,18-/m0/s1
InChIKeyDNUFHUXBYMRWHU-WMZOPIPTSA-N
MW412.44 g/mol
LogP3.34
Rot. Bonds5

About 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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-difluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417293) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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-difluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417293
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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)c4ccccc4OCC(F)F)C[C@@H]32)c1
InChIInChI=1S/C22H22F2N4O2/c23-20(24)14-30-19-4-2-1-3-17(19)22(29)27-9-6-16-7-10-28(18(16)13-27)21-11-15(12-25)5-8-26-21/h1-5,8,11,16,18,20H,6-7,9-10,13-14H2/t16-,18-/m0/s1
InChIKeyDNUFHUXBYMRWHU-WMZOPIPTSA-N
XLogP3.34
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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-difluoroethoxy)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-difluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417293) is 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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-difluoroethoxy)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-difluoroethoxy)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)c4ccccc4OCC(F)F)C[C@@H]32)c1.
What is the InChIKey of 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is DNUFHUXBYMRWHU-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-20(24)14-30-19-4-2-1-3-17(19)22(29)27-9-6-16-7-10-28(18(16)13-27)21-11-15(12-25)5-8-26-21/h1-5,8,11,16,18,20H,6-7,9-10,13-14H2/t16-,18-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)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-difluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 412.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).