(2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide

C30H31N5O3 — CID 175623239

IUPAC(2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide
SMILESCC(CN[C@H](C(=O)Nc1ccc(OC2CN(C(=O)C3CC3)C2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C30H31N5O3/c1-20(22-9-7-21(15-31)8-10-22)16-33-28(23-5-3-2-4-6-23)29(36)34-27-14-13-25(17-32-27)38-26-18-35(19-26)30(37)24-11-12-24/h2-10,13-14,17,20,24,26,28,33H,11-12,16,18-19H2,1H3,(H,32,34,36)/t20?,28-/m0/s1
InChIKeyUEMDMECMDVKPHX-GPIXMLASSA-N
MW509.61 g/mol
LogP4.03
Rot. Bonds10

About (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide

(2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide (PubChem CID 175623239) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide
PubChem CID175623239
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name(2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide
SMILESCC(CN[C@H](C(=O)Nc1ccc(OC2CN(C(=O)C3CC3)C2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C30H31N5O3/c1-20(22-9-7-21(15-31)8-10-22)16-33-28(23-5-3-2-4-6-23)29(36)34-27-14-13-25(17-32-27)38-26-18-35(19-26)30(37)24-11-12-24/h2-10,13-14,17,20,24,26,28,33H,11-12,16,18-19H2,1H3,(H,32,34,36)/t20?,28-/m0/s1
InChIKeyUEMDMECMDVKPHX-GPIXMLASSA-N
XLogP4.03
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetamide
CID 164756425
N-[5-(1-acetylpiperidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetamide
CID 175622897
(2R)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyl-5-oxopyrrolidin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515086
N-[5-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetamide
CID 154694146
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515094
N-[5-(azetidin-3-yloxy)-2-pyridinyl]-2-phenylacetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
CID 154694158
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515098
(2R)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(6-methylpyridazin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515065
2-[2-(4-cyanophenyl)propylamino]-N-[5-(3-methylpyrazol-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426448
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(4-ethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139425922
N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-(1-methylpyrazol-4-yl)acetamide
CID 175622672
(2R)-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-2-phenylacetamide;(2S)-N-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-pyridinyl]-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-2-phenylacetamide;(2R)-N-[5-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-pyridinyl]-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-2-phenylacetamide;(2S)-2-[2-(4-methylphenyl)ethylamino]-N-[5-[1-(1-methylpyrazol-4-yl)ethoxy]-2-pyridinyl]-2-phenylacetamide;(2R)-2-[2-(4-methylphenyl)ethylamino]-N-[5-[1-(1-methylpyrazol-4-yl)ethoxy]-2-pyridinyl]-2-phenylacetamide;(2S)-5-(4-methylphenyl)-N-[5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]-2-pyridinyl]-2-phenylpentanamide;(2R)-5-(4-methylphenyl)-N-[5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]-2-pyridinyl]-2-phenylpentanamide
CID 165109123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide (CID 175623239) is (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide is CC(CN[C@H](C(=O)Nc1ccc(OC2CN(C(=O)C3CC3)C2)cn1)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide?
The InChIKey is UEMDMECMDVKPHX-GPIXMLASSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-20(22-9-7-21(15-31)8-10-22)16-33-28(23-5-3-2-4-6-23)29(36)34-27-14-13-25(17-32-27)38-26-18-35(19-26)30(37)24-11-12-24/h2-10,13-14,17,20,24,26,28,33H,11-12,16,18-19H2,1H3,(H,32,34,36)/t20?,28-/m0/s1.
What are the key properties of (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide?
(2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide has a molecular weight of 509.61 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-cyanophenyl)propylamino]-N-[5-[1-(cyclopropanecarbonyl)azetidin-3-yl]oxy-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 175623239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).