[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate

C25H27FN4O4 — CID 59544664

IUPAC[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate
SMILESC[C@H](OC(=O)N(CCO)[C@H](C)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cncc(F)c1
InChIInChI=1S/C25H27FN4O4/c1-16(30(11-12-31)25(33)34-17(2)20-13-21(26)15-28-14-20)18-7-9-19(10-8-18)24(32)29-23-6-4-3-5-22(23)27/h3-10,13-17,31H,11-12,27H2,1-2H3,(H,29,32)/t16-,17+/m1/s1
InChIKeyNYVSIHQDMGOXGG-SJORKVTESA-N
MW466.51 g/mol
LogP4.31
Rot. Bonds8

About [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate

[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 59544664) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate
PubChem CID59544664
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate
SMILESC[C@H](OC(=O)N(CCO)[C@H](C)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cncc(F)c1
InChIInChI=1S/C25H27FN4O4/c1-16(30(11-12-31)25(33)34-17(2)20-13-21(26)15-28-14-20)18-7-9-19(10-8-18)24(32)29-23-6-4-3-5-22(23)27/h3-10,13-17,31H,11-12,27H2,1-2H3,(H,29,32)/t16-,17+/m1/s1
InChIKeyNYVSIHQDMGOXGG-SJORKVTESA-N
XLogP4.31
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]-N-(2-hydroxyethyl)carbamate
CID 59544717
[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate
CID 59544767
N-(2-aminophenyl)-4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 11494562
1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
N-(2-aminophenyl)-4-[3-(dimethylamino)-1-[(4-fluorophenyl)carbamoylamino]propyl]benzamide
CID 68808140
N-(2-aminophenyl)-3-fluoro-5-methylbenzamide
CID 112701162
[(1S)-1-(3,4,5-trimethoxyphenyl)ethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]carbamate
CID 59544676
2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis(2-pyridin-4-ylethyl)propanediamide
CID 69287198
N-(3-amino-2-chlorophenyl)-5-fluoropyridine-3-carboxamide
CID 114270026
5-N-(2-aminophenyl)-2-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-2,5-dicarboxamide
CID 10475062
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 59544744
(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate
CID 59544741

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate (CID 59544664) is [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate is C[C@H](OC(=O)N(CCO)[C@H](C)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cncc(F)c1.
What is the InChIKey of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is NYVSIHQDMGOXGG-SJORKVTESA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-16(30(11-12-31)25(33)34-17(2)20-13-21(26)15-28-14-20)18-7-9-19(10-8-18)24(32)29-23-6-4-3-5-22(23)27/h3-10,13-17,31H,11-12,27H2,1-2H3,(H,29,32)/t16-,17+/m1/s1.
What are the key properties of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate?
[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 466.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 59544664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).