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

C21H21F2N5O2 — CID 121417337

IUPAC2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)c4cccnc4OCC(F)F)C[C@@H]32)c1
InChIInChI=1S/C21H21F2N5O2/c22-18(23)13-30-20-16(2-1-6-26-20)21(29)27-8-4-15-5-9-28(17(15)12-27)19-10-14(11-24)3-7-25-19/h1-3,6-7,10,15,17-18H,4-5,8-9,12-13H2/t15-,17-/m0/s1
InChIKeySMNWWWXBUBQYRC-RDJZCZTQSA-N
MW413.43 g/mol
LogP2.73
Rot. Bonds5

About 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (PubChem CID 121417337) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
PubChem CID121417337
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)c4cccnc4OCC(F)F)C[C@@H]32)c1
InChIInChI=1S/C21H21F2N5O2/c22-18(23)13-30-20-16(2-1-6-26-20)21(29)27-8-4-15-5-9-28(17(15)12-27)19-10-14(11-24)3-7-25-19/h1-3,6-7,10,15,17-18H,4-5,8-9,12-13H2/t15-,17-/m0/s1
InChIKeySMNWWWXBUBQYRC-RDJZCZTQSA-N
XLogP2.73
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2-Ethoxy-3-pyridinyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4881950
4-(1-(5-(4-(4-Fluorobenzyl)piperazine-1-carbonyl)pyridin-2-yl)piperidin-4-yloxy)benzonitrile
CID 58073251
N-(2-((4,6-dimethylpyrimidin-2-yl)(methyl)amino)ethyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)nicotinamide
CID 121416837
2-[(3aR, 7aR)-6-{[2-(2,2-difluoroethoxy)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417293
2-[(3aR, 7aR)-6-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417349
2-(2,2-difluoroethoxy)-N-(2-((4,6-dimethylpyrimidin-2-yl)(methyl)amino)ethyl)-N-ethylnicotinamide
CID 121427020
US10526336, Example 15
CID 121439335
US10526336, Example 64
CID 121439813
US10526336, Example 16
CID 121439838
US10526336, Example 51
CID 121439862
US10526336, Example 63
CID 121439875
US10150751, Example 6
CID 132165649

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile (CID 121417337) is 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)pyridine-3-carbonyl]-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)pyridine-3-carbonyl]-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)c4cccnc4OCC(F)F)C[C@@H]32)c1.
What is the InChIKey of 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile?
The InChIKey is SMNWWWXBUBQYRC-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-18(23)13-30-20-16(2-1-6-26-20)21(29)27-8-4-15-5-9-28(17(15)12-27)19-10-14(11-24)3-7-25-19/h1-3,6-7,10,15,17-18H,4-5,8-9,12-13H2/t15-,17-/m0/s1.
What are the key properties of 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-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)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 121417337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).