3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide

C23H30Cl2N6O — CID 139356448

IUPAC3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide
SMILESC[C@@H](Nc1cncc(N2CC([C@H]3CCCN(CCC(N)=O)C3)C2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H30Cl2N6O/c1-15(19-5-4-18(24)9-20(19)25)28-22-10-27-11-23(29-22)31-13-17(14-31)16-3-2-7-30(12-16)8-6-21(26)32/h4-5,9-11,15-17H,2-3,6-8,12-14H2,1H3,(H2,26,32)(H,28,29)/t15-,16+/m1/s1
InChIKeyJAGFFAIWTAWQKL-CVEARBPZSA-N
MW477.44 g/mol
LogP3.98
Rot. Bonds8

About 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide

3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide (PubChem CID 139356448) has the molecular formula C23H30Cl2N6O and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide.

Molecular Properties

Compound Name3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide
PubChem CID139356448
Molecular FormulaC23H30Cl2N6O
Molecular Weight477.44 g/mol
Exact Mass476.19
IUPAC Name3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide
SMILESC[C@@H](Nc1cncc(N2CC([C@H]3CCCN(CCC(N)=O)C3)C2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H30Cl2N6O/c1-15(19-5-4-18(24)9-20(19)25)28-22-10-27-11-23(29-22)31-13-17(14-31)16-3-2-7-30(12-16)8-6-21(26)32/h4-5,9-11,15-17H,2-3,6-8,12-14H2,1H3,(H2,26,32)(H,28,29)/t15-,16+/m1/s1
InChIKeyJAGFFAIWTAWQKL-CVEARBPZSA-N
XLogP3.98
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate
CID 139356543
methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 139356393
methyl N-[2-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 139356440
1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
CID 139356351
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 134211126
2-[3-[1-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-methylpyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617230
3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
CID 139344096
1-[(1S)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carboxamide
CID 134210754
3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid;ethane
CID 142279220
4-[3-[1-[5-(cyanomethanimidoyl)-6-[1-(2,4-dichlorophenyl)ethylamino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
CID 142279194
3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide
CID 142587388
2-[3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]oxadiazolo[5,4-b]pyridin-5-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979165

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide?
The IUPAC name of 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide (CID 139356448) is 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide.
What is the SMILES notation for 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide?
The canonical SMILES for 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide is C[C@@H](Nc1cncc(N2CC([C@H]3CCCN(CCC(N)=O)C3)C2)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide?
The InChIKey is JAGFFAIWTAWQKL-CVEARBPZSA-N. The full InChI is InChI=1S/C23H30Cl2N6O/c1-15(19-5-4-18(24)9-20(19)25)28-22-10-27-11-23(29-22)31-13-17(14-31)16-3-2-7-30(12-16)8-6-21(26)32/h4-5,9-11,15-17H,2-3,6-8,12-14H2,1H3,(H2,26,32)(H,28,29)/t15-,16+/m1/s1.
What are the key properties of 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide?
3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide has a molecular weight of 477.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide is sourced from PubChem (CID 139356448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).