(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide

C39H52F2N6O4 — CID 118162500

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
SMILESCCOC(CN(Cc1ccc(F)c(N2CC(N3C[C@@H]4C[C@H]3CN4C(C)C)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C39H52F2N6O4/c1-5-49-37(50-6-2)24-45(39(48)36(42)16-28-12-14-33(18-35(28)41)51-25-27-10-8-7-9-11-27)19-29-13-15-34(40)38(43-29)44-20-32(21-44)47-23-30-17-31(47)22-46(30)26(3)4/h7-15,18,26,30-32,36-37H,5-6,16-17,19-25,42H2,1-4H3/t30-,31-,36-/m0/s1
InChIKeyWUMQZDPJSYQYQD-QOIMHMMJSA-N
MW706.88 g/mol
LogP4.59
Rot. Bonds17

About (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide (PubChem CID 118162500) has the molecular formula C39H52F2N6O4 and a molecular weight of 706.88 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
PubChem CID118162500
Molecular FormulaC39H52F2N6O4
Molecular Weight706.88 g/mol
Exact Mass706.40
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
SMILESCCOC(CN(Cc1ccc(F)c(N2CC(N3C[C@@H]4C[C@H]3CN4C(C)C)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC
InChIInChI=1S/C39H52F2N6O4/c1-5-49-37(50-6-2)24-45(39(48)36(42)16-28-12-14-33(18-35(28)41)51-25-27-10-8-7-9-11-27)19-29-13-15-34(40)38(43-29)44-20-32(21-44)47-23-30-17-31(47)22-46(30)26(3)4/h7-15,18,26,30-32,36-37H,5-6,16-17,19-25,42H2,1-4H3/t30-,31-,36-/m0/s1
InChIKeyWUMQZDPJSYQYQD-QOIMHMMJSA-N
XLogP4.59
TPSA96.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-ethoxyphenyl)-6-morpholin-4-yl-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 11597557
1-[(3S)-3-[(3,6-dimethyl-4-morpholin-4-ylpyridin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 57970071
2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(3-methylbutyl)phenyl]methyl]acetamide
CID 58674195
2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
CID 58795755
2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 59000613
2-[5-(4-ethoxyphenyl)-6-morpholin-4-yl-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
CID 59000636
1-[3-[(3,6-Dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 67442014
(2S)-2-[[2-[(benzylcarbamoylamino)-prop-2-enylamino]acetyl]amino]-N-(2,2-diethoxyethyl)-N-[[6-[3-[2-(dimethylamino)ethyl-methylamino]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
CID 118162403
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 118162428
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[5-fluoro-6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-3-(2-fluoro-4-phenylmethoxyphenyl)propanamide
CID 118162436
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[[6-[3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 118162449
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[6-[3-[methyl(2-morpholin-4-ylethyl)amino]azetidin-1-yl]-2-pyridinyl]methyl]propanamide
CID 118162452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide (CID 118162500) is (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide is CCOC(CN(Cc1ccc(F)c(N2CC(N3C[C@@H]4C[C@H]3CN4C(C)C)C2)n1)C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1F)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
The InChIKey is WUMQZDPJSYQYQD-QOIMHMMJSA-N. The full InChI is InChI=1S/C39H52F2N6O4/c1-5-49-37(50-6-2)24-45(39(48)36(42)16-28-12-14-33(18-35(28)41)51-25-27-10-8-7-9-11-27)19-29-13-15-34(40)38(43-29)44-20-32(21-44)47-23-30-17-31(47)22-46(30)26(3)4/h7-15,18,26,30-32,36-37H,5-6,16-17,19-25,42H2,1-4H3/t30-,31-,36-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide has a molecular weight of 706.88 g/mol, XLogP of 4.59, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-3-(2-fluoro-4-phenylmethoxyphenyl)-N-[[5-fluoro-6-[3-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]azetidin-1-yl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118162500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).